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MX4_Dataset_v1.csv
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MX4_Dataset_v1.csv
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REFCODE Chemical formula Type MHal4 BG Type Band gap M(III) Hal M X Bi Sb I Br Cl Temperature min Hal...Hal aver Hal...Hal Number of Hal...Hal contacts N/aver-d Hal-t1 Hal-t2 Hal-d1 Hal-d2 Hal-d3 Hal-d4 t1-t2 t1-d1 t1-d2 t1-d3 t1-d4 t2-d1 t2-d2 t2-d3 t2-d4 d1-d2 d1-d3 d1-d4 d2-d3 d2-d4 d3-d4 delta d sigma^2 cation smiles cation substructure smiles Topos Data Hal..Hal contacts data DOI Authors Journal Journal volume Journal pages Journal year Initial chemical formula Systematic chemical name Common chemical name Melting point Crystal color Chemical properties Sustainability Symmetry space group name Symmetry Int Tables number cell length a cell length b cell length c cell angle alpha cell angle beta cell angle gamma cell volume rcell length a rcell length b rcell length c rcell angle alpha rcell angle beta rcell angle gamma rcell volume molecular volume cell RESIDUES cell formula units Z cell formula units Zprime Crystal preparation Crystal description Polymorphism Crystal notes refine ls R factor exptl crystal density CCDC exptl crystal density diffrn diffrn measurement device Disodering Experimental quality ccdc REMARK PREF BATC ADAT MDAT NBSI CDRE MSDB NBIT MATF CATF ccdc QUAL ccdc PROPS
0 AGODOS01 a d 1.94 Bi I 0.0 0.0 1.0 0.0 1.0 0.0 0.0 297.0 3.9932 3.9932 4.0 1.0017028949213664 2.9624 2.9624 3.2304 3.0933 3.2304 3.0933 97.801 90.625 94.803 169.534 86.839 169.534 86.839 90.625 94.803 86.278 81.729 91.836 91.836 177.509 86.278 0.0012496016948391 19.70571163636363 [nH+]1ccc(N)cc1 [nH+]1ccc(N)cc1 "Distances
1 Bi1-I1.12 2.9624( 0.8398 0.2861 0.3839)(-1, 0, 0)
2 Bi1-I1.12 2.9624( 0.1602 0.2861 0.1161)( 0, 0, 0)
3 Bi1-I2.13 3.0933( 0.1364 0.4207 0.5849)( 0, 0, 0)
4 Bi1-I2.13 3.0933( 0.8636 0.4207 0.9151)(-1, 0,-1)
5 Bi1-I2.13 3.2304( 0.8636 0.5793 0.4151)(-1, 0, 0)
6 Bi1-I2.13 3.2304( 0.1364 0.5793 0.0849)( 0, 0, 0)
Angles
1 I1.12-Bi1-I1.12 97.801(-1, 0, 0)( 0, 0, 0)
2 I1.12-Bi1-I2.13 94.803(-1, 0, 0)( 0, 0, 0)
3 I1.12-Bi1-I2.13 86.839(-1, 0, 0)(-1, 0,-1)
4 I1.12-Bi1-I2.13 90.625(-1, 0, 0)(-1, 0, 0)
5 I1.12-Bi1-I2.13 169.534(-1, 0, 0)( 0, 0, 0)
6 I1.12-Bi1-I2.13 86.839( 0, 0, 0)( 0, 0, 0)
7 I1.12-Bi1-I2.13 94.803( 0, 0, 0)(-1, 0,-1)
8 I1.12-Bi1-I2.13 169.534( 0, 0, 0)(-1, 0, 0)
9 I1.12-Bi1-I2.13 90.625( 0, 0, 0)( 0, 0, 0)
10 I2.13-Bi1-I2.13 177.509( 0, 0, 0)(-1, 0,-1)
11 I2.13-Bi1-I2.13 86.278( 0, 0, 0)(-1, 0, 0)
12 I2.13-Bi1-I2.13 91.836( 0, 0, 0)( 0, 0, 0)
13 I2.13-Bi1-I2.13 91.836(-1, 0,-1)(-1, 0, 0)
14 I2.13-Bi1-I2.13 86.278(-1, 0,-1)( 0, 0, 0)
15 I2.13-Bi1-I2.13 81.729(-1, 0, 0)( 0, 0, 0)
" 3.9932 3.9932 3.9932 3.9932 10.1021/acs.inorgchem.9b01439 Yue-Qiao Hu, Hong-Yan Hui, Wei-Quan Lin, Hong-Qiang Wen, De-Suo Yang, Guo-Dong Feng Inorg.Chem. 58.0 16346 2019.0 C5 H7 N2 1+,(Bi1 I4 1-)n catena-[4-aminopyridin-1-ium bis(mu-iodo)-diiodo-bismuth] red Pbcn 60.0 12.339 14.974 7.746 90.0 90.0 90.0 1431.183 7.746 12.339 14.974 90.0 90.0 90.0 1431.183 357.79575 2.0 4.0 0.5 block 1.7 3.767 3.734 3.0 297 K COXYOG 0.0 20191202.0 20200114.0 0.0 0.0 0 109.0 3.0 3.0 """TEMP: 297 K" """COLOR: red ""HABIT: block"
1 AQALEM a Sb Cl 1.0 2.0 0.0 1.0 0.0 0.0 1.0 298.0 4.033 4.033 0.0 0.0 2.361 2.3992 2.9242 2.4468 3.5908 2.9068 91.124 83.562 91.836 148.346 84.87 173.301 93.258 80.448 94.794 82.873 106.204 88.808 118.902 171.355 65.728 0.0244199858159717 171.425708 c1ccccc1C[NH+](C)C c1ccccc1C[NH+](C)C "Distances
1 Sb1-Cl3.4 2.3610( 0.3406 0.8093 0.5087)( 0, 0, 0)
2 Sb1-Cl4.4 2.3992( 0.5765 0.8495 0.8529)( 0, 0, 0)
3 Sb1-Cl2.4 2.4468( 0.5595 0.8907 0.4167)( 0, 0, 0)
4 Sb1-Cl1.4 2.9068( 0.3109 0.9865 0.7801)( 0, 0, 0)
5 Sb1-Cl1.3 2.9242( 0.3109 0.0135 0.2801)( 0, 1, 0)
6 Sb1-Cl2.3 3.5908( 0.5595 0.1093 0.9167)( 0, 1, 0)
Angles
1 Cl3.4-Sb1-Cl4.4 91.124( 0, 0, 0)( 0, 0, 0)
2 Cl3.4-Sb1-Cl2.4 91.836( 0, 0, 0)( 0, 0, 0)
3 Cl3.4-Sb1-Cl1.4 84.870( 0, 0, 0)( 0, 0, 0)
4 Cl3.4-Sb1-Cl1.3 83.562( 0, 0, 0)( 0, 1, 0)
5 Cl3.4-Sb1-Cl2.3 148.346( 0, 0, 0)( 0, 1, 0)
6 Cl4.4-Sb1-Cl2.4 93.258( 0, 0, 0)( 0, 0, 0)
7 Cl4.4-Sb1-Cl1.4 94.794( 0, 0, 0)( 0, 0, 0)
8 Cl4.4-Sb1-Cl1.3 173.301( 0, 0, 0)( 0, 1, 0)
9 Cl4.4-Sb1-Cl2.3 80.448( 0, 0, 0)( 0, 1, 0)
10 Cl2.4-Sb1-Cl1.4 171.355( 0, 0, 0)( 0, 0, 0)
11 Cl2.4-Sb1-Cl1.3 82.873( 0, 0, 0)( 0, 1, 0)
12 Cl2.4-Sb1-Cl2.3 118.902( 0, 0, 0)( 0, 1, 0)
13 Cl1.4-Sb1-Cl1.3 88.808( 0, 0, 0)( 0, 1, 0)
14 Cl1.4-Sb1-Cl2.3 65.728( 0, 0, 0)( 0, 1, 0)
15 Cl1.3-Sb1-Cl2.3 106.204( 0, 1, 0)( 0, 1, 0)" 4.033 4.033 10.1080/24701556.2021.1897137 Jiahua Guo, Yuqi Zhang, Shouwen Jin, Xiaoyun Ye, Kaikai Hu, Weiqiang Xu, Daqi Wang Inorg.Nano-Metal Chem. 1 2021.0 C9 H14 N1 1+,(Cl4 Sb1 1-)n catena-[N,N-dimethyl(phenyl)methanaminium (mu-chloro)-trichloro-antimony] colorless Cc 9.0 13.167 15.1001 8.1195 90.0 111.175 90.0 1505.345 8.1195 10.01727 10.01727 97.8244 103.733 103.733 752.672 376.33625 2.0 4.0 1.0 block 3.0 1.764 1.764 3.0 298 K AQALEM 0.0 20210323.0 20210408.0 0.0 0.0 0 91.0 3.0 3.0 """TEMP: 298 K" """COLOR: colorless ""HABIT: block"
2 BAYFOZ a i 1.87 Bi Br 0.0 1.0 1.0 0.0 0.0 1.0 0.0 296.0 6.1553 6.1553 0.0 0.0 2.6766 2.6766 3.1235 2.8783 3.1235 2.8783 90.526 89.771 92.018 173.014 89.574 173.014 89.574 89.771 92.018 83.44 90.781 94.963 94.963 177.738 83.44 0.0039902679429816 9.254132454545449 [NH3+]c1c(C(C)C)cccc1C(C)C [NH3+]c1c(C(C)C)cccc1C(C)C "Distances
1 Bi1-Br2.22 2.6766( 0.0942 0.2940 0.1787)( 0, 0, 0)
2 Bi1-Br2.22 2.6766( 0.9058 0.2940 0.3213)(-1, 0, 0)
3 Bi1-Br1.21 2.8783( 0.9036 0.4268 0.8813)(-1, 0,-1)
4 Bi1-Br1.21 2.8783( 0.0964 0.4268 0.6187)( 0, 0, 0)
5 Bi1-Br1.21 3.1235( 0.0964 0.5732 0.1187)( 0, 0, 0)
6 Bi1-Br1.21 3.1235( 0.9036 0.5732 0.3813)(-1, 0, 0)
Angles
1 Br2.22-Bi1-Br2.22 90.526( 0, 0, 0)(-1, 0, 0)
2 Br2.22-Bi1-Br1.21 92.018( 0, 0, 0)(-1, 0,-1)
3 Br2.22-Bi1-Br1.21 89.574( 0, 0, 0)( 0, 0, 0)
4 Br2.22-Bi1-Br1.21 89.771( 0, 0, 0)( 0, 0, 0)
5 Br2.22-Bi1-Br1.21 173.014( 0, 0, 0)(-1, 0, 0)
6 Br2.22-Bi1-Br1.21 89.574(-1, 0, 0)(-1, 0,-1)
7 Br2.22-Bi1-Br1.21 92.018(-1, 0, 0)( 0, 0, 0)
8 Br2.22-Bi1-Br1.21 173.014(-1, 0, 0)( 0, 0, 0)
9 Br2.22-Bi1-Br1.21 89.771(-1, 0, 0)(-1, 0, 0)
10 Br1.21-Bi1-Br1.21 177.738(-1, 0,-1)( 0, 0, 0)
11 Br1.21-Bi1-Br1.21 83.440(-1, 0,-1)( 0, 0, 0)
12 Br1.21-Bi1-Br1.21 94.963(-1, 0,-1)(-1, 0, 0)
13 Br1.21-Bi1-Br1.21 94.963( 0, 0, 0)( 0, 0, 0)
14 Br1.21-Bi1-Br1.21 83.440( 0, 0, 0)(-1, 0, 0)
15 Br1.21-Bi1-Br1.21 90.781( 0, 0, 0)(-1, 0, 0)
" 6.1553 6.1553 10.1002/ejic.201601087 S.Pandey, Anju Nair, A.P.Andrews, A.Venugopal Eur.J.Inorg.Chem. 798 2017.0 C12 H20 N1 1+,(Bi1 Br4 1-)n catena-[2,6-diisopropylanilinium bis(mu-bromo)-dibromo-bismuth] colorless C2/c 15.0 17.694 14.605 7.754 90.0 106.706 90.0 1919.22 7.754 11.47153 11.47153 79.074 77.1915 77.1915 959.611 479.805 2.0 4.0 0.5 plate 5.07 2.446 2.447 3.0 296 K BAYFOZ 0.0 20170607.0 20180309.0 0.0 0.0 0 119.0 3.0 3.0 """TEMP: 296 K" """COLOR: colorless ""HABIT: plate"
3 CENHEL a d 2.17 Sb I 1.0 0.0 0.0 1.0 1.0 0.0 0.0 150.0 3.8101 4.00675 4.0 0.9983153428589256 2.8278 2.8592 3.2168 2.9883 3.2804 3.0533 94.335 89.616 94.073 172.92 88.16 174.422 88.351 92.03 93.844 87.441 84.254 90.212 89.201 176.748 88.323 0.0030631133018513 8.822112454545442 [NH+](C)1CC[NH2+]CC1 [NH+](C)1CC[NH2+]CC1.O.O.O "Distances
1 Sb1-I1.29 2.8278( 0.1384 0.1815 0.2019)( 0, 0, 0)
2 Sb1-I3.31 2.8592( 0.4382 0.9134 0.2590)( 0,-1, 0)
3 Sb1-I2.30 2.9883( 0.9448 0.8854 0.1065)(-1,-1, 0)
4 Sb1-I4.32 3.0533( 0.5903 0.1511 0.0616)( 0, 0, 0)
5 Sb1-I2.30 3.2168( 0.0552 0.1146 0.8935)( 0, 0,-1)
6 Sb1-I4.32 3.2804( 0.4097 0.8489 0.9384)( 0,-1,-1)
Angles
1 I1.29-Sb1-I3.31 94.335( 0, 0, 0)( 0,-1, 0)
2 I1.29-Sb1-I2.30 94.073( 0, 0, 0)(-1,-1, 0)
3 I1.29-Sb1-I4.32 88.160( 0, 0, 0)( 0, 0, 0)
4 I1.29-Sb1-I2.30 89.616( 0, 0, 0)( 0, 0,-1)
5 I1.29-Sb1-I4.32 172.920( 0, 0, 0)( 0,-1,-1)
6 I3.31-Sb1-I2.30 88.351( 0,-1, 0)(-1,-1, 0)
7 I3.31-Sb1-I4.32 93.844( 0,-1, 0)( 0, 0, 0)
8 I3.31-Sb1-I2.30 174.422( 0,-1, 0)( 0, 0,-1)
9 I3.31-Sb1-I4.32 92.030( 0,-1, 0)( 0,-1,-1)
10 I2.30-Sb1-I4.32 176.748(-1,-1, 0)( 0, 0, 0)
11 I2.30-Sb1-I2.30 87.441(-1,-1, 0)( 0, 0,-1)
12 I2.30-Sb1-I4.32 89.201(-1,-1, 0)( 0,-1,-1)
13 I4.32-Sb1-I2.30 90.212( 0, 0, 0)( 0, 0,-1)
14 I4.32-Sb1-I4.32 88.323( 0, 0, 0)( 0,-1,-1)
15 I2.30-Sb1-I4.32 84.254( 0, 0,-1)( 0,-1,-1)
" 3.8101 3.8101 4.2034 4.2034 10.1039/C7DT04280A A.J.Dennington, M.T.Weller Dalton Trans. 47.0 3469 2018.0 0.5(C5 H14 N2 2+),n(I4 Sb1 1-),1.5(H2 O1) catena-[hemikis(1-methyl-1,4-dipiperazinium) bis(mu-iodo)-bis(iodo)-antimony sesquihydrate] orange P21/c 14.0 7.5306 12.9539 13.6147 90.0 96.086 90.0 1320.637 7.5306 12.9539 13.6147 90.0 96.086 90.0 1320.637 330.15925 3.0 4.0 1.0 Prism 3.64 3.558 3.558 3.0 The structure is disordered by symmetry. CENHEL 0.0 20180212.0 20200908.0 0.0 0.0 0 109.0 2.0 3.0 """TEMP: 150.0 K" """COLOR: orange ""HABIT: Prism"
4 CENMEQ a d 2.13 Sb I 1.0 0.0 0.0 1.0 1.0 0.0 0.0 150.0 3.8505 3.8505 1.0 0.2597065316192702 2.8385 2.8559 3.2656 3.0683 3.2761 2.9886 94.348 94.43 95.552 174.117 87.478 169.054 87.769 89.115 95.912 84.886 82.705 90.994 89.326 175.055 87.435 0.0033010703588446 16.151462181818204 OC1[N+](C)=CC=CN1C OC1[N+](C)=CC=CN1C "Distances
1 Sb1-I4.23 2.8385( 0.3964 0.6297 0.1747)( 0, 0, 0)
2 Sb1-I3.22 2.8559( 0.1622 0.8949 0.0280)( 0, 0, 0)
3 Sb1-I1.20 2.9886( 0.5379 0.0773 0.1042)( 0, 1, 0)
4 Sb1-I2.21 3.0683( 0.3077 0.4229 0.9715)( 0, 0,-1)
5 Sb1-I2.21 3.2656( 0.6923 0.5771 0.0285)( 0, 0, 0)
6 Sb1-I1.20 3.2761( 0.4621 0.9227 0.8958)( 0, 0,-1)
Angles
1 I4.23-Sb1-I3.22 94.348( 0, 0, 0)( 0, 0, 0)
2 I4.23-Sb1-I1.20 87.478( 0, 0, 0)( 0, 1, 0)
3 I4.23-Sb1-I2.21 95.552( 0, 0, 0)( 0, 0,-1)
4 I4.23-Sb1-I2.21 94.430( 0, 0, 0)( 0, 0, 0)
5 I4.23-Sb1-I1.20 174.117( 0, 0, 0)( 0, 0,-1)
6 I3.22-Sb1-I1.20 95.912( 0, 0, 0)( 0, 1, 0)
7 I3.22-Sb1-I2.21 87.769( 0, 0, 0)( 0, 0,-1)
8 I3.22-Sb1-I2.21 169.054( 0, 0, 0)( 0, 0, 0)
9 I3.22-Sb1-I1.20 89.115( 0, 0, 0)( 0, 0,-1)
10 I1.20-Sb1-I2.21 175.055( 0, 1, 0)( 0, 0,-1)
11 I1.20-Sb1-I2.21 90.994( 0, 1, 0)( 0, 0, 0)
12 I1.20-Sb1-I1.20 87.435( 0, 1, 0)( 0, 0,-1)
13 I2.21-Sb1-I2.21 84.886( 0, 0,-1)( 0, 0, 0)
14 I2.21-Sb1-I1.20 89.326( 0, 0,-1)( 0, 0,-1)
15 I2.21-Sb1-I1.20 82.705( 0, 0, 0)( 0, 0,-1)
" 3.8505 10.1039/C7DT04280A A.J.Dennington, M.T.Weller Dalton Trans. 47.0 3469 2018.0 C6 H9 N2 O1 1+,n(I4 Sb1 1-) catena-[(1,3-dimethyl-2-oxo-2,3-dihydropyrimidinium) bis(mu-iodo)-bis(iodo)-antimony] orange P21/c 14.0 10.5506 7.6199 19.9962 90.0 95.336 90.0 1600.618 7.6199 10.5506 19.9962 95.336 90.0 90.0 1600.618 400.1545 2.0 4.0 1.0 Prism 4.25 3.131 3.131 3.0 CENMEQ 0.0 20180212.0 20200908.0 0.0 0.0 0 140.0 3.0 3.0 """TEMP: 149.9 K" """COLOR: orange ""HABIT: Prism"
5 CENMIU a d 2.05 Bi I 0.0 0.0 1.0 0.0 1.0 0.0 0.0 150.0 3.7872 3.7872 1.0 0.2640473172792564 2.9174 2.9296 3.2783 3.1222 3.2878 3.0511 94.815 94.864 96.871 174.119 87.284 168.475 87.288 88.83 96.542 85.358 82.05 90.151 87.896 174.115 87.718 0.0022977028235326 20.528297 OC1[N+](C)=CC=CN1C OC1[N+](C)=CC=CN1C "Distances
1 Bi1-I2.20 2.9174( 0.6031 0.8684 0.3196)( 0, 0, 0)
2 Bi1-I4.22 2.9296( 0.8430 0.6049 0.4720)( 0, 0, 0)
3 Bi1-I1.19 3.0511( 0.4606 0.4154 0.3954)( 0, 0, 0)
4 Bi1-I3.21 3.1222( 0.6923 0.0820 0.5289)( 0, 1, 0)
5 Bi1-I3.21 3.2783( 0.3077 0.9180 0.4711)( 0, 0, 0)
6 Bi1-I1.19 3.2878( 0.5394 0.5846 0.6046)( 0, 0, 0)
Angles
1 I2.20-Bi1-I4.22 94.815( 0, 0, 0)( 0, 0, 0)
2 I2.20-Bi1-I1.19 87.284( 0, 0, 0)( 0, 0, 0)
3 I2.20-Bi1-I3.21 96.871( 0, 0, 0)( 0, 1, 0)
4 I2.20-Bi1-I3.21 94.864( 0, 0, 0)( 0, 0, 0)
5 I2.20-Bi1-I1.19 174.119( 0, 0, 0)( 0, 0, 0)
6 I4.22-Bi1-I1.19 96.542( 0, 0, 0)( 0, 0, 0)
7 I4.22-Bi1-I3.21 87.288( 0, 0, 0)( 0, 1, 0)
8 I4.22-Bi1-I3.21 168.475( 0, 0, 0)( 0, 0, 0)
9 I4.22-Bi1-I1.19 88.830( 0, 0, 0)( 0, 0, 0)
10 I1.19-Bi1-I3.21 174.115( 0, 0, 0)( 0, 1, 0)
11 I1.19-Bi1-I3.21 90.151( 0, 0, 0)( 0, 0, 0)
12 I1.19-Bi1-I1.19 87.718( 0, 0, 0)( 0, 0, 0)
13 I3.21-Bi1-I3.21 85.358( 0, 1, 0)( 0, 0, 0)
14 I3.21-Bi1-I1.19 87.896( 0, 1, 0)( 0, 0, 0)
15 I3.21-Bi1-I1.19 82.050( 0, 0, 0)( 0, 0, 0)
" 3.7872 10.1039/C7DT04280A A.J.Dennington, M.T.Weller Dalton Trans. 47.0 3469 2018.0 C6 H9 N2 O1 1+,n(Bi1 I4 1-) catena-[(1,3-dimethyl-2-oxo-2,3-dihydropyrimidinium) bis(mu-iodo)-bis(iodo)-bismuth] red P21/c 14.0 10.6424 7.638 20.0271 90.0 94.986 90.0 1621.776 7.638 10.6424 20.0271 94.986 90.0 90.0 1621.776 405.444 2.0 4.0 1.0 Prismatic 3.73 3.447 3.447 3.0 CENMIU 0.0 20180212.0 20200908.0 0.0 0.0 0 140.0 3.0 3.0 """TEMP: 150.2 K" """COLOR: red ""HABIT: Prismatic"
6 COXZUN01 a d 2.55 Bi Br 0.0 1.0 1.0 0.0 0.0 1.0 0.0 160.0 3.8043 3.82565 4.0 1.0455739547527871 2.6431 2.7079 3.062 2.8846 3.1822 2.8787 93.701 87.02 93.451 169.463 90.018 176.605 89.314 95.755 91.047 87.33 83.81 92.271 91.301 176.482 85.181 0.0041654000093583 12.50575081818181 [nH+]1ccc(N)cc1 [nH+]1ccc(N)cc1 "Distances
1 Bi1-Br2.16 2.6431( 0.4162 0.4510 0.6926)( 0, 0, 0)
2 Bi1-Br1.15 2.7079( 0.1350 0.4778 0.3701)( 0, 0, 0)
3 Bi1-Br4.18 2.8787( 0.4003 0.3282 0.2144)( 0, 0, 0)
4 Bi1-Br3.17 2.8846( 0.1199 0.3321 0.8238)( 0, 0, 0)
5 Bi1-Br4.18 3.0620( 0.4003 0.1718 0.7144)( 0, 0, 0)
6 Bi1-Br3.17 3.1822( 0.1199 0.1679 0.3238)( 0, 0, 0)
Angles
1 Br2.16-Bi1-Br1.15 93.701( 0, 0, 0)( 0, 0, 0)
2 Br2.16-Bi1-Br4.18 90.018( 0, 0, 0)( 0, 0, 0)
3 Br2.16-Bi1-Br3.17 93.451( 0, 0, 0)( 0, 0, 0)
4 Br2.16-Bi1-Br4.18 87.020( 0, 0, 0)( 0, 0, 0)
5 Br2.16-Bi1-Br3.17 169.463( 0, 0, 0)( 0, 0, 0)
6 Br1.15-Bi1-Br4.18 91.047( 0, 0, 0)( 0, 0, 0)
7 Br1.15-Bi1-Br3.17 89.314( 0, 0, 0)( 0, 0, 0)
8 Br1.15-Bi1-Br4.18 176.605( 0, 0, 0)( 0, 0, 0)
9 Br1.15-Bi1-Br3.17 95.755( 0, 0, 0)( 0, 0, 0)
10 Br4.18-Bi1-Br3.17 176.482( 0, 0, 0)( 0, 0, 0)
11 Br4.18-Bi1-Br4.18 92.271( 0, 0, 0)( 0, 0, 0)
12 Br4.18-Bi1-Br3.17 85.181( 0, 0, 0)( 0, 0, 0)
13 Br3.17-Bi1-Br4.18 87.331( 0, 0, 0)( 0, 0, 0)
14 Br3.17-Bi1-Br3.17 91.301( 0, 0, 0)( 0, 0, 0)
15 Br4.18-Bi1-Br3.17 83.810( 0, 0, 0)( 0, 0, 0)
" 3.8043 3.8043 3.8661 3.8279 10.1107/S2053229620006130 L.Senior, Anthony Linden Acta Crystallogr.,Sect.C:Cryst.Struct.Chem. 76.0 562 2020.0 C5 H7 N2 1+,(Bi1 Br4 1-)n catena-[4-aminopyridin-1-ium bis(mu-bromo)-dibromo-bismuth] colorless P21/c 14.0 11.6622 14.08143 7.35193 90.0 94.7149 90.0 1203.252 7.35193 11.6622 14.08143 90.0 90.0 94.7149 1203.252 300.813 2.0 4.0 1.0 block 2.31 3.443 3.443 3.0 RUKSIC 0.0 20200520.0 20200624.0 0.0 0.0 0 109.0 3.0 3.0 """TEMP: 160 K" """COLOR: colorless ""HABIT: block"
7 COXZUN02 no st data d 2.55 Bi Br 0.0 1.0 1.0 0.0 0.0 1.0 0.0 160.0 [nH+]1ccc(N)cc1 [nH+]1ccc(N)cc1 10.1107/S2056989020003138 T.P.Mawhinney, Y.Li, D.L.Chance, S.P.Kelley, V.V.Mossine Acta Crystallogr.,Sect.E:Cryst.Commun. 76.0 562 2020.0 C5 H7 N2 1+,(Bi1 Br4 1-)n catena-[4-aminopyridin-1-ium bis(mu-bromo)-dibromo-bismuth] colorless P21/c 14.0 11.6622 14.08143 7.35193 90.0 94.7149 90.0 1203.252 7.35193 11.6622 14.08143 90.0 90.0 94.7149 1203.252 300.813 2.0 4.0 1.0 block 2.31 3.443 3.443 3.0 RUKSIC 0.0 20220131.0 20220131.0 0.0 0.0 0 109.0 4.0 3.0 """TEMP: 160 K" """COLOR: colorless ""HABIT: block"
8 EJUFIY a Bi Cl 0.0 2.0 1.0 0.0 0.0 0.0 1.0 198.0 3.6885 3.75466 5.0 1.3316785008496108 2.4883 2.5567 2.9505 2.7345 3.057 2.7237 91.061 92.135 89.751 170.561 92.163 176.504 93.902 81.389 94.511 84.697 95.567 86.786 96.373 171.334 82.852 0.0053091205571718 23.01626181818181 Cn1c[nH+]cc1 Cn1c[nH+]cc1 "Distances
1 Bi1-Cl4.16 2.4883( 0.3627 0.4900 0.6250)( 0, 0, 0)
2 Bi1-Cl3.15 2.5567( 0.1079 0.4441 0.3019)( 0, 0, 0)
3 Bi1-Cl2.14 2.7237( 0.4097 0.3039 0.2415)( 0, 0, 0)
4 Bi1-Cl1.13 2.7345( 0.1146 0.3397 0.8000)( 0, 0, 0)
5 Bi1-Cl2.14 2.9505( 0.4097 0.1961 0.7415)( 0, 0, 0)
6 Bi1-Cl1.13 3.0570( 0.1146 0.1603 0.3000)( 0, 0, 0)
Angles
1 Cl4.16-Bi1-Cl3.15 91.061( 0, 0, 0)( 0, 0, 0)
2 Cl4.16-Bi1-Cl2.14 92.163( 0, 0, 0)( 0, 0, 0)
3 Cl4.16-Bi1-Cl1.13 89.751( 0, 0, 0)( 0, 0, 0)
4 Cl4.16-Bi1-Cl2.14 92.135( 0, 0, 0)( 0, 0, 0)
5 Cl4.16-Bi1-Cl1.13 170.561( 0, 0, 0)( 0, 0, 0)
6 Cl3.15-Bi1-Cl2.14 94.511( 0, 0, 0)( 0, 0, 0)
7 Cl3.15-Bi1-Cl1.13 93.902( 0, 0, 0)( 0, 0, 0)
8 Cl3.15-Bi1-Cl2.14 176.504( 0, 0, 0)( 0, 0, 0)
9 Cl3.15-Bi1-Cl1.13 81.389( 0, 0, 0)( 0, 0, 0)
10 Cl2.14-Bi1-Cl1.13 171.334( 0, 0, 0)( 0, 0, 0)
11 Cl2.14-Bi1-Cl2.14 86.786( 0, 0, 0)( 0, 0, 0)
12 Cl2.14-Bi1-Cl1.13 82.852( 0, 0, 0)( 0, 0, 0)
13 Cl1.13-Bi1-Cl2.14 84.697( 0, 0, 0)( 0, 0, 0)
14 Cl1.13-Bi1-Cl1.13 96.373( 0, 0, 0)( 0, 0, 0)
15 Cl2.14-Bi1-Cl1.13 95.567( 0, 0, 0)( 0, 0, 0)
" 3.7625 3.7799 3.7625 3.6885 3.7799 10.1023/A:1024298518363 D.J.Williams, W.T.Pennington, D.VanDerveer, J.T.Anderton, K.M.White J.Chem.Cryst. 33.0 465 2003.0 (C4 H7 N2 1+)n,n(Bi1 Cl4 1-) catena-(1-Methylimidazolium bis(mu!2$-chloro)-dichloro-bismuth(iii)) 513 K light yellow P21/c 14.0 11.1534 12.9635 7.2856 90.0 94.319 90.0 1050.412 7.2856 11.1534 12.9635 90.0 90.0 94.319 1050.412 262.603 2.0 4.0 1.0 parallelepiped 4.65 2.744 2.737 3.0 H6700602 539.0 20031107.0 20031107.0 819669.0 0.0 0 119.0 3.0 3.0 """TEMP: at 198 K" """MP: 513 K ""COLOR: light yellow ""HABIT: parallelepiped"
9 ENIKIV01 a d 2.73 Sb Br 1.0 1.0 0.0 1.0 0.0 1.0 0.0 297.0 3.8903 3.8903 2.0 0.5140991697298409 2.563 2.563 3.2219 2.819 3.2219 2.819 94.308 87.668 90.652 175.46 89.196 175.46 89.196 87.668 90.652 86.693 90.657 93.465 93.465 179.776 86.693 0.0089428555601432 6.087154545454552 [nH+]1ccc(N)cc1 [nH+]1ccc(N)cc1 "Distances
1 Sb1-Br2.6 2.5630( 0.6286 0.2085 0.7265)( 0, 0, 0)
2 Sb1-Br2.6 2.5630( 0.3714 0.2085 0.7735)( 0, 0, 0)
3 Sb1-Br1.5 2.8190( 0.6445 0.0824 0.1859)( 0, 0, 1)
4 Sb1-Br1.5 2.8190( 0.3555 0.0824 0.3141)( 0, 0, 0)
5 Sb1-Br1.5 3.2219( 0.6445 0.9176 0.6859)( 0,-1, 0)
6 Sb1-Br1.5 3.2219( 0.3555 0.9176 0.8141)( 0,-1, 0)
Angles
1 Br2.6-Sb1-Br2.6 94.308( 0, 0, 0)( 0, 0, 0)
2 Br2.6-Sb1-Br1.5 89.196( 0, 0, 0)( 0, 0, 1)
3 Br2.6-Sb1-Br1.5 90.652( 0, 0, 0)( 0, 0, 0)
4 Br2.6-Sb1-Br1.5 87.668( 0, 0, 0)( 0,-1, 0)
5 Br2.6-Sb1-Br1.5 175.460( 0, 0, 0)( 0,-1, 0)
6 Br2.6-Sb1-Br1.5 90.652( 0, 0, 0)( 0, 0, 1)
7 Br2.6-Sb1-Br1.5 89.196( 0, 0, 0)( 0, 0, 0)
8 Br2.6-Sb1-Br1.5 175.460( 0, 0, 0)( 0,-1, 0)
9 Br2.6-Sb1-Br1.5 87.668( 0, 0, 0)( 0,-1, 0)
10 Br1.5-Sb1-Br1.5 179.776( 0, 0, 1)( 0, 0, 0)
11 Br1.5-Sb1-Br1.5 93.465( 0, 0, 1)( 0,-1, 0)
12 Br1.5-Sb1-Br1.5 86.693( 0, 0, 1)( 0,-1, 0)
13 Br1.5-Sb1-Br1.5 86.693( 0, 0, 0)( 0,-1, 0)
14 Br1.5-Sb1-Br1.5 93.465( 0, 0, 0)( 0,-1, 0)
15 Br1.5-Sb1-Br1.5 90.657( 0,-1, 0)( 0,-1, 0)
" 3.8903 3.8903 CCDC 1149761 M.Hashimoto, S.Hashimoto, H.Terao, M.Kuma, H.Niki, H.Ino Z.Naturforsch.,A:Phys.Sci. 55.0 167 2000.0 (C5 H7 N2 1+)n,n(Br4 Sb1 1-) catena-(4-Aminopyridinium bis(mu!2$-bromo)-dibromo-antimony) pale yellow C2/c 15.0 13.842 13.778 7.555 90.0 121.58 90.0 1227.476 7.555 9.76517 9.76517 89.7345 68.2128 68.2128 613.738 306.869 2.0 4.0 0.5 needle room temperature C2/c undergoes a first-order phase transition at 224 K 5.6 2.903 2.903 3.0 The cation is disordered and the amino nitrogen atom could not be found. at 297 K ENIKIV01 592.0 20041124.0 20200221.0 0.0 0.0 0 109.0 2.0 3.0 """TEMP: at 297 K ""POLYMORPH: room temperature C2/c polymorph" """COLOR: pale yellow ""HABIT: needle ""PHASE-T: undergoes a first-order phase transition at 224 K"
10 ENIKIV02 no st data Sb Cl Br 1.0 1.2 0.0 1.0 0.0 0.8 0.2 278.0 [nH+]1ccc(N)cc1 [nH+]1ccc(N)cc1 10.1016/j.molstruc.2008.02.050 M.Wojtas, R.Jakubas, J.Zaleski, G.Bator, J.Baran J.Mol.Struct. 887.0 262 2008.0 C5 H7 N2 1+,Br4 Sb1 1- 4-Aminopyridinium tetrabromo-antimonate(iii) C2/c 15.0 13.856 13.773 7.759 90.0 121.66 90.0 1260.354 7.759 9.76837 9.76837 89.6558 68.1451 68.1451 630.177 315.0885 2.0 4.0 0.5 room temperature C2/c 0.0 2.827 0.0 3.0 The anion is a mixed halide ion with Cl:Br occupancy 0.80:3.20. The formula sum is C5 H7 Br 3.20 Cl0.80 N2 Sb1. No reply to request for data ENIKIV02 844.0 20090302.0 20200221.0 0.0 0.0 0 88.0 4.0 3.0 """TEMP: at 278 K ""POLYMORPH: room temperature C2/c polymorph"
11 FAZFEV a d 3.4 Bi Cl 0.0 2.0 1.0 0.0 0.0 0.0 1.0 298.0 4.5182 4.5182 0.0 0.0 2.5102 2.6006 2.9629 2.7063 2.9872 2.7335 88.962 87.101 99.624 167.799 88.893 166.859 87.558 96.824 95.573 80.756 89.489 96.88 91.374 170.995 79.885 0.0040458607479678 30.792160090909057 c1cc(N(C)C)c2c(c1)cccc2[NH+](C)C c1cc(N(C)C)c2c(c1)cccc2[NH+](C)C "Distances
1 Bi1-Cl4.4 2.5102( 0.5826 0.1034 0.9650)( 0, 0,-1)
2 Bi1-Cl1.4 2.6006( 0.8053 0.0739 0.2262)( 0, 0, 0)
3 Bi1-Cl2.1 2.7063( 0.8177 0.2027 0.8484)( 0, 0,-1)
4 Bi1-Cl3.4 2.7335( 0.6045 0.1917 0.4142)( 0, 0, 0)
5 Bi1-Cl3.1 2.9629( 0.6045 0.3083 0.9142)( 0, 0,-1)
6 Bi1-Cl2.4 2.9872( 0.8177 0.2973 0.3484)( 0, 0, 0)
Angles
1 Cl4.4-Bi1-Cl1.4 88.962( 0, 0,-1)( 0, 0, 0)
2 Cl4.4-Bi1-Cl2.1 99.624( 0, 0,-1)( 0, 0,-1)
3 Cl4.4-Bi1-Cl3.4 88.893( 0, 0,-1)( 0, 0, 0)
4 Cl4.4-Bi1-Cl3.1 87.101( 0, 0,-1)( 0, 0,-1)
5 Cl4.4-Bi1-Cl2.4 167.799( 0, 0,-1)( 0, 0, 0)
6 Cl1.4-Bi1-Cl2.1 87.558( 0, 0, 0)( 0, 0,-1)
7 Cl1.4-Bi1-Cl3.4 95.573( 0, 0, 0)( 0, 0, 0)
8 Cl1.4-Bi1-Cl3.1 166.859( 0, 0, 0)( 0, 0,-1)
9 Cl1.4-Bi1-Cl2.4 96.824( 0, 0, 0)( 0, 0, 0)
10 Cl2.1-Bi1-Cl3.4 170.995( 0, 0,-1)( 0, 0, 0)
11 Cl2.1-Bi1-Cl3.1 80.756( 0, 0,-1)( 0, 0,-1)
12 Cl2.1-Bi1-Cl2.4 91.374( 0, 0,-1)( 0, 0, 0)
13 Cl3.4-Bi1-Cl3.1 96.880( 0, 0, 0)( 0, 0,-1)
14 Cl3.4-Bi1-Cl2.4 79.885( 0, 0, 0)( 0, 0, 0)
15 Cl3.1-Bi1-Cl2.4 89.489( 0, 0,-1)( 0, 0, 0)
" 4.5182 10.1016/j.jssc.2022.123165 G.Garcia-Espejo, C.Pipitone, F.Giannici, N.Masciocchi J.Solid State Chem. 312.0 123165 2022.0 C14 H19 N2 1+,n(Bi1 Cl4 1-) catena-[8-(dimethylamino)-N,N-dimethylnaphthalen-1-aminium bis(mu-chloro)-dichloro-bismuth(iii)] white P21/c 14.0 14.26592 18.30711 7.3867 90.0 95.97977 90.0 1918.671 7.3867 14.26592 18.30711 90.0 90.0 95.9798 1918.671 479.66775 2.0 4.0 1.0 powder 5.5 1.96 1.96 3.0 synchrotron; powder data; 298 K FAZFEV 0.0 20220503.0 20230127.0 0.0 0.0 0 113.0 3.0 3.0 """TEMP: 298 K ""RADIATION: synchrotron ""POWDER: powder data" """COLOR: white ""HABIT: powder"
12 IMUHEG a i 1.6 Bi I 0.0 0.0 1.0 0.0 1.0 0.0 0.0 293.0 4.1592 4.1781500000000005 4.0 0.9573615116738268 2.9439 2.9502 3.2842 3.0884 3.2635 3.0985 99.185 90.918 94.536 167.149 86.584 168.002 87.692 89.915 92.721 85.057 81.209 94.335 94.882 178.731 83.921 0.0018580954517206 26.095572909090905 [nH+]1c(N)cc(C)cc1 [nH+]1c(N)cc(C)cc1 "Distances
1 Bi1-I3.4 2.9439( 0.3800 0.1475 0.2136)( 0, 1, 0)
2 Bi1-I4.4 2.9502( 0.1180 0.8257 0.1981)( 0, 0, 0)
3 Bi1-I1.4 3.0884( 0.5803 0.8611 0.0746)( 0, 0, 0)
4 Bi1-I2.4 3.0985( 0.9223 0.1266 0.0847)(-1, 1, 0)
5 Bi1-I2.2 3.2635( 0.0777 0.8734 0.9153)( 0, 0,-1)
6 Bi1-I1.2 3.2842( 0.4197 0.1389 0.9254)( 0, 1,-1)
Angles
1 I3.4-Bi1-I4.4 99.185( 0, 1, 0)( 0, 0, 0)
2 I3.4-Bi1-I1.4 94.536( 0, 1, 0)( 0, 0, 0)
3 I3.4-Bi1-I2.4 86.584( 0, 1, 0)(-1, 1, 0)
4 I3.4-Bi1-I2.2 167.149( 0, 1, 0)( 0, 0,-1)
5 I3.4-Bi1-I1.2 90.918( 0, 1, 0)( 0, 1,-1)
6 I4.4-Bi1-I1.4 87.692( 0, 0, 0)( 0, 0, 0)
7 I4.4-Bi1-I2.4 92.721( 0, 0, 0)(-1, 1, 0)
8 I4.4-Bi1-I2.2 89.915( 0, 0, 0)( 0, 0,-1)
9 I4.4-Bi1-I1.2 168.002( 0, 0, 0)( 0, 1,-1)
10 I1.4-Bi1-I2.4 178.731( 0, 0, 0)(-1, 1, 0)
11 I1.4-Bi1-I2.2 94.882( 0, 0, 0)( 0, 0,-1)
12 I1.4-Bi1-I1.2 85.057( 0, 0, 0)( 0, 1,-1)
13 I2.4-Bi1-I2.2 83.921(-1, 1, 0)( 0, 0,-1)
14 I2.4-Bi1-I1.2 94.335(-1, 1, 0)( 0, 1,-1)
15 I2.2-Bi1-I1.2 81.209( 0, 0,-1)( 0, 1,-1)
" 4.1592 4.1971 4.1592 4.1971 10.1002/slct.202004010 Xinru Hu, Jilin Wang, Wenhui Mao, Guoyuan Zheng, Shuyi Mo, Nan Tian, Bing Zhou, Fei Long, Zhengguang Zou Chem. Sel. 6.0 1099 2021.0 (C6 H9 N2 1+)n,n(Bi1 I4 1-) catena-(2-amino-4-methylpyridinium bis(mu-iodo)-bis(iodo)-bismuth) red P21/c 14.0 7.9735 12.3244 15.3743 90.0 90.515 90.0 1510.75 7.9735 12.3244 15.3743 90.0 90.515 90.0 1510.75 377.6875 2.0 4.0 1.0 acicular 9.62 3.63 3.626 3.0 293 K IMUHEG 0.0 20210209.0 20210217.0 0.0 0.0 0 122.0 3.0 3.0 """TEMP: 293 K" """COLOR: red ""HABIT: acicular"
13 KOZMAN01 a Bi Br 0.0 1.0 1.0 0.0 0.0 1.0 0.0 295.0 4.3096 4.3096 0.0 0.0 2.6486 2.6562 3.2028 2.7962 3.0908 2.9108 94.402 89.01 93.414 165.181 85.002 161.888 87.223 88.782 92.275 74.808 92.445 105.752 101.202 178.299 80.408 0.0052117367340518 49.35988899999998 C1COCCOCCOCCOCCOCCO1.[Bi+](Br)Br C1COCCOCCOCCOCCOCCO1.[Bi+](Br)Br "Distances
1 Bi2-Br4.2 2.6486( 0.0964 0.4892 0.7717)( 0, 0, 0)
2 Bi2-Br5.2 2.6562( 0.4485 0.7906 0.9714)( 0, 0, 0)
3 Bi2-Br3.2 2.7962( 0.0314 0.6786 0.0330)( 0, 0, 1)
4 Bi2-Br6.2 2.9108( 0.4961 0.4219 0.8632)( 0, 0, 0)
5 Bi2-Br6.1 3.0908( 0.5039 0.5781 0.1368)( 0, 0, 1)
6 Bi2-Br3.1 3.2028( 0.9686 0.3214 0.9670)(-1, 0, 0)
Angles
1 Br4.2-Bi2-Br5.2 94.402( 0, 0, 0)( 0, 0, 0)
2 Br4.2-Bi2-Br3.2 93.414( 0, 0, 0)( 0, 0, 1)
3 Br4.2-Bi2-Br6.2 85.002( 0, 0, 0)( 0, 0, 0)
4 Br4.2-Bi2-Br6.1 165.181( 0, 0, 0)( 0, 0, 1)
5 Br4.2-Bi2-Br3.1 89.010( 0, 0, 0)(-1, 0, 0)
6 Br5.2-Bi2-Br3.2 87.223( 0, 0, 0)( 0, 0, 1)
7 Br5.2-Bi2-Br6.2 92.275( 0, 0, 0)( 0, 0, 0)
8 Br5.2-Bi2-Br6.1 88.782( 0, 0, 0)( 0, 0, 1)
9 Br5.2-Bi2-Br3.1 161.888( 0, 0, 0)(-1, 0, 0)
10 Br3.2-Bi2-Br6.2 178.299( 0, 0, 1)( 0, 0, 0)
11 Br3.2-Bi2-Br6.1 101.202( 0, 0, 1)( 0, 0, 1)
12 Br3.2-Bi2-Br3.1 74.808( 0, 0, 1)(-1, 0, 0)
13 Br6.2-Bi2-Br6.1 80.408( 0, 0, 0)( 0, 0, 1)
14 Br6.2-Bi2-Br3.1 105.752( 0, 0, 0)(-1, 0, 0)
15 Br6.1-Bi2-Br3.1 92.445( 0, 0, 1)(-1, 0, 0)
" 4.3096 10.1039/dt9960000443 C.J.Carmalt, L.J.Farrugia, N.C.Norman J.Chem.Soc.,Dalton Trans. 443 1996.0 (C12 H24 Bi1 Br2 O6 1+)n,n(Bi1 Br4 1-) catena(Dibromo-(18-crown-6)-bismuth bis(mu!2$-bromo)-dibromo-bismuth) yellow P-1 2.0 8.3265 11.169 15.064 109.846 97.841 103.309 1246.606 8.3265 11.169 15.064 109.846 97.841 103.309 1246.606 623.303 2.0 2.0 1.0 Isomorphous with the pure Cl and Br analogues 2.96 3.095 0.0 3.0 The halogen atom sites are disordered between Br and Cl atoms in the ratio Br:Cl 3.5:2.5. Occupancy for each atom site varies and is given in the paper. ZUCKEN 281.0 19961004.0 20020713.0 660758.0 0.0 0 125.0 3.0 3.0 """COLOR: yellow ""ISO: Isomorphous with the pure Cl and Br analogues"
14 NAKLER a Sb Br 1.0 1.0 0.0 1.0 0.0 1.0 0.0 100.0 3.6505 3.77355 4.0 1.060009805090697 2.5487 2.585 3.1196 2.7507 3.2937 2.8811 94.841 88.311 88.917 171.016 86.65 176.222 92.102 84.216 91.102 90.037 92.346 86.997 100.039 174.735 84.438 0.0089529650979109 20.36454045454545 Nc1[nH+]cccc1 Nc1[nH+]cccc1 "Distances
1 Sb1-Br1.4 2.5487( 0.3738 0.0203 0.0813)( 0, 0, 1)
2 Sb1-Br2.4 2.5850( 0.1231 0.0514 0.6671)( 0, 0, 0)
3 Sb1-Br3.4 2.7507( 0.1215 0.1452 0.1524)( 0, 0, 1)
4 Sb1-Br4.4 2.8811( 0.4074 0.1833 0.6914)( 0, 0, 0)
5 Sb1-Br4.1 3.1196( 0.4074 0.3167 0.1914)( 0, 0, 1)
6 Sb1-Br3.1 3.2937( 0.1215 0.3548 0.6524)( 0, 0, 0)
Angles
1 Br1.4-Sb1-Br2.4 94.841( 0, 0, 1)( 0, 0, 0)
2 Br1.4-Sb1-Br3.4 88.917( 0, 0, 1)( 0, 0, 1)
3 Br1.4-Sb1-Br4.4 86.650( 0, 0, 1)( 0, 0, 0)
4 Br1.4-Sb1-Br4.1 88.311( 0, 0, 1)( 0, 0, 1)
5 Br1.4-Sb1-Br3.1 171.016( 0, 0, 1)( 0, 0, 0)
6 Br2.4-Sb1-Br3.4 92.102( 0, 0, 0)( 0, 0, 1)
7 Br2.4-Sb1-Br4.4 91.102( 0, 0, 0)( 0, 0, 0)
8 Br2.4-Sb1-Br4.1 176.222( 0, 0, 0)( 0, 0, 1)
9 Br2.4-Sb1-Br3.1 84.216( 0, 0, 0)( 0, 0, 0)
10 Br3.4-Sb1-Br4.4 174.735( 0, 0, 1)( 0, 0, 0)
11 Br3.4-Sb1-Br4.1 90.037( 0, 0, 1)( 0, 0, 1)
12 Br3.4-Sb1-Br3.1 100.039( 0, 0, 1)( 0, 0, 0)
13 Br4.4-Sb1-Br4.1 86.997( 0, 0, 0)( 0, 0, 1)
14 Br4.4-Sb1-Br3.1 84.438( 0, 0, 0)( 0, 0, 0)
15 Br4.1-Sb1-Br3.1 92.346( 0, 0, 1)( 0, 0, 0)
" 3.8649 3.8649 3.7139 3.6505 10.1088/0953-8984/16/46/004 B.Kulicka, R.Jakubas, G.Bator, Z.Ciunik, W.Medycki J.Phys.:Condens.Matter 16.0 8155 2004.0 C5 H7 N2 1+,Br4 Sb1 1- 2-Aminopyridinium tetrabromo-antimony(iii) P21/c 14.0 12.4841 13.1056 7.4915 90.0 105.843 90.0 1179.136 7.4915 12.4841 13.1056 90.0 90.0 105.843 1179.136 294.784 2.0 4.0 1.0 acetonitrile undergoes an order-disorder phase transition at 412 K 3.01 3.022 3.022 3.0 L3391101 629.0 20050719.0 20050719.0 0.0 0.0 0 91.0 3.0 3.0 """TEMP: at 100 K" """SOURCE-CHEM: acetonitrile ""PHASE-T: undergoes an order-disorder phase transition at 412 K"
15 NAXWUI a d 1.67 Bi I 0.0 0.0 1.0 0.0 1.0 0.0 0.0 293.0 4.3984 4.3984 0.0 0.0 2.9369 2.9744 3.2244 3.0775 3.2745 3.0903 96.65 89.531 94.187 169.337 88.185 170.869 86.499 91.97 94.208 86.352 82.689 92.695 92.589 177.434 84.923 0.00154409892246 17.482310545454556 [NH3+]Cc1ccccc1 [NH3+]Cc1ccccc1 "Distances
1 Bi1-I2.4 2.9369( 0.6375 0.8937 0.2937)( 0, 0, 0)
2 Bi1-I3.4 2.9744( 0.3252 0.6250 0.3033)( 0, 0, 0)
3 Bi1-I4.4 3.0775( 0.3566 0.0807 0.4338)( 0, 1, 0)
4 Bi1-I1.4 3.0903( 0.6266 0.4211 0.4173)( 0, 0, 0)
5 Bi1-I4.2 3.2244( 0.6434 0.9193 0.5662)( 0, 0, 0)
6 Bi1-I1.2 3.2745( 0.3734 0.5789 0.5827)( 0, 0, 0)
Angles
1 I2.4-Bi1-I3.4 96.650( 0, 0, 0)( 0, 0, 0)
2 I2.4-Bi1-I4.4 94.187( 0, 0, 0)( 0, 1, 0)
3 I2.4-Bi1-I1.4 88.185( 0, 0, 0)( 0, 0, 0)
4 I2.4-Bi1-I4.2 89.531( 0, 0, 0)( 0, 0, 0)
5 I2.4-Bi1-I1.2 169.337( 0, 0, 0)( 0, 0, 0)
6 I3.4-Bi1-I4.4 86.499( 0, 0, 0)( 0, 1, 0)
7 I3.4-Bi1-I1.4 94.208( 0, 0, 0)( 0, 0, 0)
8 I3.4-Bi1-I4.2 170.869( 0, 0, 0)( 0, 0, 0)
9 I3.4-Bi1-I1.2 91.970( 0, 0, 0)( 0, 0, 0)
10 I4.4-Bi1-I1.4 177.434( 0, 1, 0)( 0, 0, 0)
11 I4.4-Bi1-I4.2 86.352( 0, 1, 0)( 0, 0, 0)
12 I4.4-Bi1-I1.2 92.589( 0, 1, 0)( 0, 0, 0)
13 I1.4-Bi1-I4.2 92.695( 0, 0, 0)( 0, 0, 0)
14 I1.4-Bi1-I1.2 84.923( 0, 0, 0)( 0, 0, 0)
15 I4.2-Bi1-I1.2 82.689( 0, 0, 0)( 0, 0, 0)
" 4.3984 4.3984 10.1016/j.molstruc.2022.133102 Xinru Hu, Yin Zhu, Jilin Wang, Guoyuan Zheng, Disheng Yao, Bencai Lin, Nan Tian, Bing Zhou, Fei Long J.Mol.Struct. 1264.0 133102 2022.0 C7 H10 N1 1+,(Bi1 I4 1-)n catena-(benzylammonium bis(mu-iodo)-bis(iodo)-bismuth) colorless P21/n 14.0 12.4166 7.833 15.9264 90.0 90.455 90.0 1548.941 7.833 12.4166 15.9264 90.455 90.0 90.0 1548.941 387.23525 2.0 4.0 1.0 block 3.79 3.537 3.537 3.0 293 K NAXWUI 0.0 20220423.0 20220508.0 0.0 0.0 0 101.0 3.0 3.0 """TEMP: 293 K" """COLOR: colorless ""HABIT: block"
16 OQUBEK a d 2.12 Bi I 0.0 0.0 1.0 0.0 1.0 0.0 0.0 293.0 4.0602 4.06825 2.0 0.4916118724267191 2.893 2.9484 3.1769 3.147 3.3832 3.0188 94.686 88.41 94.535 172.65 92.498 170.771 88.365 92.527 94.601 82.718 84.677 93.947 87.075 172.122 85.506 0.0027946187645741 14.016898090909091 c1ccc2c(c1)cc[n+](c2)CCCC[n+](c3)ccc4c3cccc4 c1ccc2c(c1)cc[n+](c2)CCCC[n+](c3)ccc4c3cccc4 "Distances
1 Bi1-I4.2 2.8930( 0.8315 0.3498 0.0601)( 0, 0, 0)
2 Bi1-I3.2 2.9484( 0.5483 0.0294 0.3192)( 0, 0, 0)
3 Bi1-I1.2 3.0188( 0.3968 0.2210 0.9545)( 0, 0,-1)
4 Bi1-I2.2 3.1470( 0.0516 0.9022 0.1779)( 1,-1, 0)
5 Bi1-I2.1 3.1769( 0.9484 0.0978 0.8221)( 0, 0,-1)
6 Bi1-I1.1 3.3832( 0.6032 0.7790 0.0455)( 0,-1, 0)
Angles
1 I4.2-Bi1-I3.2 94.686( 0, 0, 0)( 0, 0, 0)
2 I4.2-Bi1-I1.2 92.498( 0, 0, 0)( 0, 0,-1)
3 I4.2-Bi1-I2.2 94.535( 0, 0, 0)( 1,-1, 0)
4 I4.2-Bi1-I2.1 88.410( 0, 0, 0)( 0, 0,-1)
5 I4.2-Bi1-I1.1 172.650( 0, 0, 0)( 0,-1, 0)
6 I3.2-Bi1-I1.2 94.601( 0, 0, 0)( 0, 0,-1)
7 I3.2-Bi1-I2.2 88.365( 0, 0, 0)( 1,-1, 0)
8 I3.2-Bi1-I2.1 170.771( 0, 0, 0)( 0, 0,-1)
9 I3.2-Bi1-I1.1 92.527( 0, 0, 0)( 0,-1, 0)
10 I1.2-Bi1-I2.2 172.122( 0, 0,-1)( 1,-1, 0)
11 I1.2-Bi1-I2.1 93.947( 0, 0,-1)( 0, 0,-1)
12 I1.2-Bi1-I1.1 85.506( 0, 0,-1)( 0,-1, 0)
13 I2.2-Bi1-I2.1 82.718( 1,-1, 0)( 0, 0,-1)
14 I2.2-Bi1-I1.1 87.075( 1,-1, 0)( 0,-1, 0)
15 I2.1-Bi1-I1.1 84.677( 0, 0,-1)( 0,-1, 0)
" 4.0763 4.0602 10.1007/s10876-020-01829-0 Peng Wang, Wen-Wen Sheng, Zhi-Rong Chen, Hao-Hong Li J.Cluster Sci. 32.0 727 2021.0 C22 H22 N2 2+,2(Bi1 I4 1-)n catena-[2,2'-(butane-1,4-diyl)di(isoquinolin-2-ium) bis(bis(mu-iodo)-bis(iodo)-bismuth)] red P-1 2.0 7.8582 9.993 11.741 72.13 81.75 82.26 864.393 7.8582 9.993 11.741 72.13 81.75 82.26 864.393 864.393 2.0 1.0 0.5 Cube P-1 3.54 3.357 3.357 3.0 293 K OQUBEK 0.0 20210415.0 20210426.0 0.0 0.0 0 136.0 3.0 3.0 """TEMP: 293 K ""POLYMORPH: P-1 polymorph" """COLOR: red ""HABIT: Cube"
17 PAQLAX01 no st data d 1.98 Bi I 0.0 0.0 1.0 0.0 1.0 0.0 0.0 150.0 [nH+]1ccccc1 [nH+]1ccccc1 10.1039/C6SE00061D Tianyue Li, G.S.Nichol Thesis 2019.0 (C5 H6 N1 1+)n,n(Bi1 I4 1-) catena-[pyridinium bis(mu-iodo)-diiodo-bismuth] red P21/c 14.0 12.6997 28.3198 7.716 90.0 95.288 90.0 2763.272 7.716 12.6997 28.3198 90.0 90.0 95.288 2763.272 345.409 2.0 8.0 2.0 ethanol/water plate 6.34 3.83 3.83 3.0 twin PAQLAX01 0.0 20200826.0 20200924.0 0.0 0.0 0 98.0 4.0 3.0 """TEMP: 150 K ""OTHER-DIFF: twin" """COLOR: red ""HABIT: plate ""SOURCE-CHEM: ethanol/water"
18 POYGIW a i 1.97 Bi I 0.0 0.0 1.0 0.0 1.0 0.0 0.0 138.0 4.0429 4.0429 4.0 0.9893888050656706 2.9246 2.9246 3.2768 3.0832 3.2768 3.0832 98.279 91.161 93.59 168.541 86.805 186.541 86.805 91.161 93.59 86.131 80.27 93.406 93.406 179.396 86.131 0.0021655630743679 22.75215145454546 [nH+]1c(N)cc(N)cc1N [nH+]1c(N)cc(N)cc1N "Distances
1 Bi1-I1.5 2.9246( 0.1624 0.2929 0.3833)( 0, 0, 0)
2 Bi1-I1.8 2.9246( 0.8376 0.2929 0.1167)(-1, 0, 0)
3 Bi1-I2.5 3.0832( 0.1381 0.4188 0.9173)( 0, 0,-1)
4 Bi1-I2.8 3.0832( 0.8619 0.4188 0.5827)(-1, 0, 0)
5 Bi1-I2.1 3.2768( 0.8619 0.5812 0.0827)(-1, 0, 0)
6 Bi1-I2.4 3.2768( 0.1381 0.5812 0.4173)( 0, 0, 0)
Angles
1 I1.5-Bi1-I1.8 98.279( 0, 0, 0)(-1, 0, 0)
2 I1.5-Bi1-I2.5 86.805( 0, 0, 0)( 0, 0,-1)
3 I1.5-Bi1-I2.8 93.590( 0, 0, 0)(-1, 0, 0)
4 I1.5-Bi1-I2.1 168.541( 0, 0, 0)(-1, 0, 0)
5 I1.5-Bi1-I2.4 91.161( 0, 0, 0)( 0, 0, 0)
6 I1.8-Bi1-I2.5 93.590(-1, 0, 0)( 0, 0,-1)
7 I1.8-Bi1-I2.8 86.805(-1, 0, 0)(-1, 0, 0)
8 I1.8-Bi1-I2.1 91.161(-1, 0, 0)(-1, 0, 0)
9 I1.8-Bi1-I2.4 168.541(-1, 0, 0)( 0, 0, 0)
10 I2.5-Bi1-I2.8 179.396( 0, 0,-1)(-1, 0, 0)
11 I2.5-Bi1-I2.1 86.131( 0, 0,-1)(-1, 0, 0)
12 I2.5-Bi1-I2.4 93.406( 0, 0,-1)( 0, 0, 0)
13 I2.8-Bi1-I2.1 93.406(-1, 0, 0)(-1, 0, 0)
14 I2.8-Bi1-I2.4 86.131(-1, 0, 0)( 0, 0, 0)
15 I2.1-Bi1-I2.4 80.270(-1, 0, 0)( 0, 0, 0)
" 4.0429 4.0429 4.0429 4.0429 10.1016/j.poly.2019.114335 S.Pandey, T.Chattopadhyay, S.Dev, Y.Patil, C.L.Carpenter-Warren, C.Sinha Polyhedron 179.0 114335 2020.0 C5 H9 N4 1+,(Bi1 I4 1-)n catena-(2,4,6-triaminopyridinium bis(mu-iodo)-bis(iodo)-bismuth) Pbcn 60.0 12.017 15.3261 7.81 90.0 90.0 90.0 1438.397 7.81 12.017 15.3261 90.0 90.0 90.0 1438.397 359.59925 2.0 4.0 0.5 rectangular 13.37 3.887 3.882 3.0 C4,N2 disordered by symmetry over two configurations with occupancy 0.5. POYGIW 0.0 20200108.0 20200328.0 0.0 0.0 0 117.0 2.0 3.0 """TEMP: 138 K" """HABIT: rectangular"
19 QINCOI a d 2.15 Bi I 0.0 0.0 1.0 0.0 1.0 0.0 0.0 293.0 4.4119 4.4119 0.0 0.0 2.9095 2.967 3.1894 3.1261 3.2811 3.0275 94.353 87.821 98.369 169.971 90.007 172.114 86.931 95.228 94.659 85.252 83.079 92.919 85.112 171.341 86.267 0.0017365048034133 22.40386554545456 CC(C)=[NH+]c1ccc(cc1)[NH+]=C(C)C CC(C)=[NH+]c1ccc(cc1)[NH+]=C(C)C "Distances
1 Bi1-I3.4 2.9095( 0.6104 0.2776 0.0295)( 0, 0, 1)
2 Bi1-I4.4 2.9670( 0.8511 0.1716 0.7880)( 0, 0, 0)
3 Bi1-I1.2 3.0275( 0.0972 0.1334 0.0678)( 1, 0, 1)
4 Bi1-I2.2 3.1261( 0.4072 0.0122 0.8588)( 0, 0, 0)
5 Bi1-I2.4 3.1894( 0.5928 0.9878 0.1412)( 0,-1, 1)
6 Bi1-I1.4 3.2811( 0.9028 0.8666 0.9322)( 0,-1, 0)
Angles
1 I3.4-Bi1-I4.4 94.353( 0, 0, 1)( 0, 0, 0)
2 I3.4-Bi1-I1.2 90.007( 0, 0, 1)( 1, 0, 1)
3 I3.4-Bi1-I2.2 98.369( 0, 0, 1)( 0, 0, 0)
4 I3.4-Bi1-I2.4 87.821( 0, 0, 1)( 0,-1, 1)
5 I3.4-Bi1-I1.4 169.971( 0, 0, 1)( 0,-1, 0)
6 I4.4-Bi1-I1.2 94.659( 0, 0, 0)( 1, 0, 1)
7 I4.4-Bi1-I2.2 86.931( 0, 0, 0)( 0, 0, 0)
8 I4.4-Bi1-I2.4 172.114( 0, 0, 0)( 0,-1, 1)
9 I4.4-Bi1-I1.4 95.228( 0, 0, 0)( 0,-1, 0)
10 I1.2-Bi1-I2.2 171.341( 1, 0, 1)( 0, 0, 0)
11 I1.2-Bi1-I2.4 92.919( 1, 0, 1)( 0,-1, 1)
12 I1.2-Bi1-I1.4 86.267( 1, 0, 1)( 0,-1, 0)
13 I2.2-Bi1-I2.4 85.252( 0, 0, 0)( 0,-1, 1)
14 I2.2-Bi1-I1.4 85.112( 0, 0, 0)( 0,-1, 0)
15 I2.4-Bi1-I1.4 83.079( 0,-1, 1)( 0,-1, 0)
" 4.4119 4.4119 10.1007/s11172-018-2204-6 T.A.Shestimerova, N.G.Golubev, A.V.Mironov, M.A.Bykov, A.V.Shevelkov Izv.Akad.Nauk SSSR,Ser.Khim.(Russ.)(Russ.Chem.Bull.) 67.0 1212 2018.0 C12 H18 N2 2+,2(Bi1 I4 1-)n catena-(N,N'-(1,4-phenylene)bis(propan-2-iminium) bis(bis(mu-iodo)-bis(iodo)-bismuth)) 473 K red P21/n 14.0 7.632 13.471 14.556 90.0 93.57 90.0 1493.608 7.632 13.471 14.556 90.0 93.57 90.0 1493.608 746.804 2.0 2.0 0.5 plate-like 4.32 3.61 3.609 3.0 293 K QINCOI01 0.0 20181106.0 20181212.0 0.0 0.0 0 120.0 3.0 3.0 """TEMP: 293 K" """MP: 473 K ""COLOR: red ""HABIT: plate-like"
20 QQQGRS no st data Sb Br 1.0 1.0 0.0 1.0 0.0 1.0 0.0 295.0 c1[nH+]ccc2ccccc12 c1[nH+]ccc2ccccc12 10.1021/ic50141a046 J.M.Stewart, K.L.McLaughlin, J.J.Rossiter, J.R.Hurst, R.G.Haas, V.J.Rose, B.R.Ciric, J.A.Murphy, S.L.Lawton Inorg.Chem. 13.0 2767 1974.0 C9 H8 N1 1+,Br4 Sb1 1- Isoquinolinium tetrabromoantimonate 260deg.C light tan P21/a 14.0 13.11 14.14 7.57 90.0 91.4 90.0 1402.873 7.57 13.11 14.14 90.0 90.0 91.4 1402.873 350.71825 2.0 4.0 1.0 0.0 2.706 2.71 0.0 QQQGRS -3.0 19810313.0 20050330.0 525105.0 0.0 0 91.0 4.0 1.0 CD VOL3 NONE-QUAL """MP: 260deg.C ""COLOR: light tan"
21 RAZMEN a d 2.22 Sb I 1.0 0.0 0.0 1.0 1.0 0.0 0.0 295.0 3.8438 3.8438 2.0 0.5203184348821479 2.8145 2.8732 3.2202 3.0066 3.3081 3.0361 93.336 90.353 95.391 174.486 89.259 175.661 89.142 91.853 92.902 88.238 84.538 89.426 86.543 174.807 88.619 0.0033132382073282 8.86161581818182 [NH2+]1CC[NH2+]CC1 [NH2+]1CC[NH2+]CC1.O.O.O.O "Distances
1 Sb1-I1.4 2.8145( 0.6307 0.3191 0.2012)( 0, 0, 0)
2 Sb1-I3.4 2.8732( 0.9407 0.5782 0.2578)( 0, 0, 0)
3 Sb1-I4.4 3.0066( 0.4428 0.6164 0.1047)( 0, 0, 0)
4 Sb1-I2.4 3.0361( 0.0899 0.3488 0.0585)( 1, 0, 0)
5 Sb1-I4.2 3.2202( 0.5572 0.3836 0.8953)( 0, 0,-1)
6 Sb1-I2.2 3.3081( 0.9101 0.6512 0.9415)( 0, 0,-1)
Angles
1 I1.4-Sb1-I3.4 93.336( 0, 0, 0)( 0, 0, 0)
2 I1.4-Sb1-I4.4 95.391( 0, 0, 0)( 0, 0, 0)
3 I1.4-Sb1-I2.4 89.259( 0, 0, 0)( 1, 0, 0)
4 I1.4-Sb1-I4.2 90.353( 0, 0, 0)( 0, 0,-1)
5 I1.4-Sb1-I2.2 174.486( 0, 0, 0)( 0, 0,-1)
6 I3.4-Sb1-I4.4 89.142( 0, 0, 0)( 0, 0, 0)
7 I3.4-Sb1-I2.4 92.902( 0, 0, 0)( 1, 0, 0)
8 I3.4-Sb1-I4.2 175.661( 0, 0, 0)( 0, 0,-1)
9 I3.4-Sb1-I2.2 91.853( 0, 0, 0)( 0, 0,-1)
10 I4.4-Sb1-I2.4 174.807( 0, 0, 0)( 1, 0, 0)
11 I4.4-Sb1-I4.2 88.238( 0, 0, 0)( 0, 0,-1)
12 I4.4-Sb1-I2.2 86.543( 0, 0, 0)( 0, 0,-1)
13 I2.4-Sb1-I4.2 89.426( 1, 0, 0)( 0, 0,-1)
14 I2.4-Sb1-I2.2 88.619( 1, 0, 0)( 0, 0,-1)
15 I4.2-Sb1-I2.2 84.538( 0, 0,-1)( 0, 0,-1)
" 3.8438 3.8438 10.1107/S2052520617003420 M.Bujak Acta Crystallogr.,Sect.B:Struct.Sci.,Cryst.Eng. and Mat. 73.0 432 2017.0 C4 H12 N2 2+,2(I4 Sb1 1-)n,4(H2 O1) catena-[piperazine-1,4-diium bis(bis(mu-iodo)-diiodo-antimony(iii)) tetrahydrate] red orange P21/c 14.0 7.4437 13.0949 13.7941 90.0 95.161 90.0 1339.122 7.4437 13.0949 13.7941 90.0 95.161 90.0 1339.122 669.561 3.0 2.0 0.5 tabular 2.44 3.519 3.519 3.0 N11 and N21 disordered over two sites with occupancies 0.80:0.20. 295 K RAZMEN 0.0 20170602.0 20180219.0 0.0 0.0 0 103.0 3.0 3.0 """TEMP: 295 K" """COLOR: red orange ""HABIT: tabular"
22 SEFRII a 2.82 Sb Br 1.0 1.0 0.0 1.0 0.0 1.0 0.0 293.0 4.3354 4.3354 0.0 0.0 2.5557 2.6297 3.0105 2.7679 3.436 2.8352 92.48 87.269 88.744 157.792 85.323 178.107 95.1 80.062 95.283 83.02 100.843 86.568 112.609 168.248 74.687 0.0102655637033047 96.79533472727272 C1[NH+](CCCl)CCC1 C1[NH+](CCCl)CCC1 "Distances
1 Sb1-Br2.4 2.5557( 0.5050 0.3276 0.0648)( 0, 0, 0)
2 Sb1-Br4.4 2.6297( 0.8134 0.3751 0.3683)( 0, 0, 0)
3 Sb1-Br1.4 2.7679( 0.7830 0.4077 0.8649)( 0, 0,-1)
4 Sb1-Br3.4 2.8352( 0.4610 0.4805 0.3536)( 0, 0, 0)
5 Sb1-Br3.3 3.0105( 0.4610 0.5195 0.8536)( 0, 0,-1)
6 Sb1-Br1.3 3.4360( 0.7830 0.5923 0.3649)( 0, 0, 0)
Angles
1 Br2.4-Sb1-Br4.4 92.480( 0, 0, 0)( 0, 0, 0)
2 Br2.4-Sb1-Br1.4 88.744( 0, 0, 0)( 0, 0,-1)
3 Br2.4-Sb1-Br3.4 85.323( 0, 0, 0)( 0, 0, 0)
4 Br2.4-Sb1-Br3.3 87.269( 0, 0, 0)( 0, 0,-1)
5 Br2.4-Sb1-Br1.3 157.792( 0, 0, 0)( 0, 0, 0)
6 Br4.4-Sb1-Br1.4 95.100( 0, 0, 0)( 0, 0,-1)
7 Br4.4-Sb1-Br3.4 95.283( 0, 0, 0)( 0, 0, 0)
8 Br4.4-Sb1-Br3.3 178.107( 0, 0, 0)( 0, 0,-1)
9 Br4.4-Sb1-Br1.3 80.062( 0, 0, 0)( 0, 0, 0)
10 Br1.4-Sb1-Br3.4 168.248( 0, 0,-1)( 0, 0, 0)
11 Br1.4-Sb1-Br3.3 83.020( 0, 0,-1)( 0, 0,-1)
12 Br1.4-Sb1-Br1.3 112.609( 0, 0,-1)( 0, 0, 0)
13 Br3.4-Sb1-Br3.3 86.568( 0, 0, 0)( 0, 0,-1)
14 Br3.4-Sb1-Br1.3 74.687( 0, 0, 0)( 0, 0, 0)
15 Br3.3-Sb1-Br1.3 100.843( 0, 0,-1)( 0, 0, 0)
" 4.3354 4.3354 10.5517/ccdc.csd.cc27n4cf Zhikai Qi CSD Communication(Private Communication) 2022.0 C6 H13 Cl1 N1 1+,(Br4 Sb1 1-)n catena-[1-(2-chloroethyl)pyrrolidin-1-ium (mu-bromo)-tribromo-antimony(iii)] yellowish Cc 9.0 10.1452 18.133 7.8942 90.0 98.601 90.0 1435.908 7.8942 10.1452 10.38907 60.7735 85.8125 81.399 717.954 358.977 2.0 4.0 1.0 block 7.81 2.664 2.665 3.0 293 K SEFREE 0.0 20220401.0 20220803.0 0.0 0.0 0 96.0 3.0 3.0 """TEMP: 293 K" """COLOR: yellowish ""HABIT: block"
23 TIFXIQ a Sb Cl 1.0 2.0 0.0 1.0 0.0 0.0 1.0 298.0 4.1558 4.1558 0.0 0.0 2.397 2.4248 3.0184 2.789 3.2492 2.5375 93.243 86.393 88.979 171.357 89.95 173.222 88.604 89.919 91.931 84.623 91.408 94.836 99.145 178.828 81.9 0.0132944432294719 18.62426927272725 c1cc2c(c3c(ccc[nH+]3)cc2)nc1 c1cc2c(c3c(ccc[nH+]3)cc2)nc1.CO "Distances
1 Sb1-Cl3.2 2.3970( 0.4618 0.7980 0.5572)( 0, 0, 0)
2 Sb1-Cl4.2 2.4248( 0.7200 0.5818 0.7482)( 0, 0, 0)
3 Sb1-Cl1.2 2.5375( 0.9586 0.6996 0.4661)( 0, 0, 0)
4 Sb1-Cl2.2 2.7890( 0.3883 0.4457 0.6609)( 0, 0, 0)
5 Sb1-Cl2.1 3.0184( 0.6117 0.5543 0.3391)( 0, 0, 0)
6 Sb1-Cl1.1 3.2492( 0.0414 0.3004 0.5339)( 1, 0, 0)
Angles
1 Cl3.2-Sb1-Cl4.2 93.243( 0, 0, 0)( 0, 0, 0)
2 Cl3.2-Sb1-Cl1.2 89.950( 0, 0, 0)( 0, 0, 0)
3 Cl3.2-Sb1-Cl2.2 88.979( 0, 0, 0)( 0, 0, 0)
4 Cl3.2-Sb1-Cl2.1 86.393( 0, 0, 0)( 0, 0, 0)
5 Cl3.2-Sb1-Cl1.1 171.357( 0, 0, 0)( 1, 0, 0)
6 Cl4.2-Sb1-Cl1.2 91.931( 0, 0, 0)( 0, 0, 0)
7 Cl4.2-Sb1-Cl2.2 88.604( 0, 0, 0)( 0, 0, 0)
8 Cl4.2-Sb1-Cl2.1 173.222( 0, 0, 0)( 0, 0, 0)
9 Cl4.2-Sb1-Cl1.1 89.919( 0, 0, 0)( 1, 0, 0)
10 Cl1.2-Sb1-Cl2.2 178.828( 0, 0, 0)( 0, 0, 0)
11 Cl1.2-Sb1-Cl2.1 94.836( 0, 0, 0)( 0, 0, 0)
12 Cl1.2-Sb1-Cl1.1 81.900( 0, 0, 0)( 1, 0, 0)
13 Cl2.2-Sb1-Cl2.1 84.623( 0, 0, 0)( 0, 0, 0)
14 Cl2.2-Sb1-Cl1.1 99.145( 0, 0, 0)( 1, 0, 0)
15 Cl2.1-Sb1-Cl1.1 91.408( 0, 0, 0)( 1, 0, 0)
" 4.1558 10.1107/S1600536807034344 Jun Zhai, Handong Yin, Feng Li, Daqi Wang Acta Crystallogr.,Sect.E:Struct.Rep.Online 63.0 m2165 2007.0 (C12 H9 N2 1+)n,n(Cl4 Sb1 1-),n(C1 H4 O1) catena-(1,10-Phenanthrolin-1-ium bis(mu!2$-chloro)-dichloro-antimony(iii) methanol solvate) 400 K orange P-1 2.0 7.5228 10.034 12.3933 78.242 73.266 73.751 852.332 7.5228 10.034 12.3933 78.242 73.266 73.751 852.332 426.166 3.0 2.0 1.0 methanol/dichloromethane block 2.83 1.858 1.858 3.0 at 298 K R2410901 762.0 20070925.0 20070925.0 0.0 0.0 0 132.0 3.0 3.0 """TEMP: at 298 K" """MP: 400 K ""COLOR: orange ""HABIT: block ""SOURCE-CHEM: methanol/dichloromethane"
24 XIGNUY a Sb Br 1.0 1.0 0.0 1.0 0.0 1.0 0.0 100.0 3.6293 3.6672 4.0 1.0907504363001743 2.5448 2.5773 3.2042 2.6556 3.3265 3.0112 92.422 82.961 95.099 165.64 89.023 169.245 86.757 85.07 87.179 83.998 101.756 102.394 98.865 172.804 76.745 0.0115164407310566 61.02235881818182 [NH2+]1CCOCC1 [NH2+]1CCOCC1 "Distances
1 Sb1-Br3.8 2.5448( 0.5388 0.3319 0.4410)( 0, 0, 0)
2 Sb1-Br4.8 2.5773( 0.5114 0.5745 0.3092)( 0, 0, 0)
3 Sb1-Br1.8 2.6556( 0.6770 0.2226 0.2984)( 0, 0, 0)
4 Sb1-Br2.8 3.0112( 0.6515 0.7674 0.4407)( 0, 0, 0)
5 Sb1-Br2.2 3.2042( 0.8485 0.2674 0.4407)( 0, 0, 0)
6 Sb1-Br1.2 3.3265( 0.8230 0.7226 0.2984)( 0, 0, 0)
Angles
1 Br3.8-Sb1-Br4.8 92.422( 0, 0, 0)( 0, 0, 0)
2 Br3.8-Sb1-Br1.8 95.099( 0, 0, 0)( 0, 0, 0)
3 Br3.8-Sb1-Br2.8 89.023( 0, 0, 0)( 0, 0, 0)
4 Br3.8-Sb1-Br2.2 82.961( 0, 0, 0)( 0, 0, 0)
5 Br3.8-Sb1-Br1.2 165.640( 0, 0, 0)( 0, 0, 0)
6 Br4.8-Sb1-Br1.8 86.757( 0, 0, 0)( 0, 0, 0)
7 Br4.8-Sb1-Br2.8 87.179( 0, 0, 0)( 0, 0, 0)
8 Br4.8-Sb1-Br2.2 169.245( 0, 0, 0)( 0, 0, 0)
9 Br4.8-Sb1-Br1.2 85.070( 0, 0, 0)( 0, 0, 0)
10 Br1.8-Sb1-Br2.8 172.804( 0, 0, 0)( 0, 0, 0)
11 Br1.8-Sb1-Br2.2 83.998( 0, 0, 0)( 0, 0, 0)
12 Br1.8-Sb1-Br1.2 98.865( 0, 0, 0)( 0, 0, 0)
13 Br2.8-Sb1-Br2.2 102.394( 0, 0, 0)( 0, 0, 0)
14 Br2.8-Sb1-Br1.2 76.745( 0, 0, 0)( 0, 0, 0)
15 Br2.2-Sb1-Br1.2 101.756( 0, 0, 0)( 0, 0, 0)
" 3.7051 3.6293 3.7051 3.6293 10.1039/C3DT51726H M.Owczarek, R.Jakubas, A.Pietraszko, W.Medycki, Jan Baran Dalton Trans. 42.0 15069 2013.0 (C4 H10 N1 O1 1+)n,n(Br4 Sb1 1-) catena-(Morpholin-4-ium bis(mu!2$-bromo)-dibromo-antimony) yellow Pbca 61.0 12.273 8.397 23.276 90.0 90.0 90.0 2398.74 8.397 12.273 23.276 90.0 90.0 90.0 2398.74 299.8425 2.0 8.0 1.0 block 2.44 2.932 2.933 3.0 XIGNUY 0.0 20130903.0 20131024.0 0.0 0.0 0 112.0 3.0 3.0 """TEMP: at 100 K" """COLOR: yellow ""HABIT: block"
25 XUQQAB05 no st data Sb Cl Br 1.0 1.76 0.0 1.0 0.0 0.24 0.76 278.0 [nH+]1ccc(N)cc1 [nH+]1ccc(N)cc1 10.1016/j.molstruc.2008.02.050 M.Wojtas, R.Jakubas, J.Zaleski, G.Bator, J.Baran J.Mol.Struct. 887.0 262 2008.0 C5 H7 N2 1+,Cl4 Sb1 1- 4-Aminopyridinium tetrachloro-antimonate(iii) C2/c 15.0 13.663 13.085 7.717 90.0 123.74 90.0 1147.269 7.717 9.45905 9.45905 87.5242 66.3507 66.3507 573.635 286.81725 2.0 4.0 0.5 II 0.0 2.077 0.0 3.0 The anion is a mixed halide ion with Cl:Br occupancy 3.04:0.96. The formula sum is C5 H7 Br 0.96 Cl3.04 N2 Sb1. No reply to request for data XUQQAB05 844.0 20090302.0 20210907.0 0.0 0.0 0 88.0 4.0 3.0 """TEMP: at 278 K ""POLYMORPH: polymorph II"
26 XUQQAB09 a Sb Cl 1.0 2.0 0.0 1.0 0.0 0.0 1.0 245.0 3.6787 3.6787 2.0 0.5436703183189714 2.3521 2.4 3.2309 2.6259 3.1849 2.6699 92.665 81.108 88.742 170.12 87.603 170.973 88.978 81.131 88.816 84.381 105.89 97.396 98.77 175.639 84.604 0.0160003391470241 53.438745 [nH+]1ccc(N)cc1 [nH+]1ccc(N)cc1 "Distances
1 Sb1-Cl1.4 2.3521( 0.3818 0.7009 0.5013)( 0, 0, 0)
2 Sb1-Cl2.4 2.4000( 0.6215 0.7032 0.0037)( 0, 0, 1)
3 Sb1-Cl3.4 2.6259( 0.6515 0.5792 0.6339)( 0, 0, 0)
4 Sb1-Cl4.4 2.6699( 0.3442 0.5812 0.8601)( 0, 0, 0)
5 Sb1-Cl3.3 3.1849( 0.6515 0.4208 0.1339)( 0, 0, 1)
6 Sb1-Cl4.3 3.2309( 0.3442 0.4188 0.3601)( 0, 0, 0)
Angles
1 Cl1.4-Sb1-Cl2.4 92.665( 0, 0, 0)( 0, 0, 1)
2 Cl1.4-Sb1-Cl3.4 88.742( 0, 0, 0)( 0, 0, 0)
3 Cl1.4-Sb1-Cl4.4 87.603( 0, 0, 0)( 0, 0, 0)
4 Cl1.4-Sb1-Cl3.3 170.120( 0, 0, 0)( 0, 0, 1)
5 Cl1.4-Sb1-Cl4.3 81.108( 0, 0, 0)( 0, 0, 0)
6 Cl2.4-Sb1-Cl3.4 88.978( 0, 0, 1)( 0, 0, 0)
7 Cl2.4-Sb1-Cl4.4 88.816( 0, 0, 1)( 0, 0, 0)
8 Cl2.4-Sb1-Cl3.3 81.131( 0, 0, 1)( 0, 0, 1)
9 Cl2.4-Sb1-Cl4.3 170.973( 0, 0, 1)( 0, 0, 0)
10 Cl3.4-Sb1-Cl4.4 175.639( 0, 0, 0)( 0, 0, 0)
11 Cl3.4-Sb1-Cl3.3 98.770( 0, 0, 0)( 0, 0, 1)
12 Cl3.4-Sb1-Cl4.3 84.381( 0, 0, 0)( 0, 0, 0)
13 Cl4.4-Sb1-Cl3.3 84.604( 0, 0, 0)( 0, 0, 1)
14 Cl4.4-Sb1-Cl4.3 97.396( 0, 0, 0)( 0, 0, 0)
15 Cl3.3-Sb1-Cl4.3 105.890( 0, 0, 1)( 0, 0, 0)
" 3.6787 3.6787 10.1107/S2052520618003669 A.Gagor Acta Crystallogr.,Sect.B:Struct.Sci.,Cryst.Eng. and Mat. 74.0 217 2018.0 C5 H7 N2 1+,Cl4 Sb1 1- 4-Aminopyridinium tetrachloro-antimony(iii) Cc 9.0 13.3 12.66 7.89 90.0 123.8 90.0 1103.965 7.89 9.18103 9.18103 87.1755 66.2382 66.2382 551.982 275.99125 2.0 4.0 1.0 prism III 5.21 2.158 2.192 3.0 C2aa,C3aa,C4aa,C5aa,C6aa,N1aa,Naa and C2ba,C3ba,C4ba,C5ba,C6ba,N1ba,Nba disordered over two sites with occupancies 0.6:0.4. FETJEW 0.0 20180328.0 20210907.0 0.0 0.0 0 88.0 3.0 3.0 """TEMP: 245.0 K ""POLYMORPH: polymorph III" """HABIT: prism"
27 XUQQAB11 no st data Sb Cl 1.0 2.0 0.0 1.0 0.0 0.0 1.0 320.0 [nH+]1ccc(N)cc1 [nH+]1ccc(N)cc1 10.1107/S205698901800107X S.Kansiz, Z.M.Almarhoon, N.Dege Acta Crystallogr.,Sect.E:Cryst.Commun. 74.0 217 2018.0 C5 H7 N2 1+,Cl4 Sb1 1- 4-Aminopyridinium tetrachloro-antimony(iii) C2/c 15.0 13.4747 12.9393 7.7611 90.0 123.733 90.0 1125.345 7.7611 9.34068 9.34068 87.6776 66.3874 66.3874 562.672 281.33625 2.0 4.0 0.5 prism II 2.95 2.117 2.117 3.0 C2a,C3a,C4a,C5a,C6a,N1a,Na disordered by symmetry over two configurations with occupancy 0.5. FETHOE 0.0 20220131.0 20220217.0 0.0 0.0 0 88.0 4.0 3.0 """TEMP: 320.0 K ""POLYMORPH: polymorph II" """HABIT: prism"
28 YAYZII a Bi I 0.0 0.0 1.0 0.0 1.0 0.0 0.0 291.0 6.6288 6.6288 0.0 0.0 2.9151 2.9151 3.2644 3.0785 3.2644 3.0785 92.869 90.006 92.863 177.108 91.248 177.108 91.248 90.006 92.863 88.287 87.122 87.391 87.391 174.034 88.287 0.0021382295419267 4.779163090909086 c1[nH]c2ccccc2[n+]1CCCC[n]3cnc4c3cccc4 c1[nH]c2ccccc2[n+]1CCCC[n]3cnc4c3cccc4 "Distances
1 Bi1-I2.7 2.9151( 0.5882 0.6946 0.9803)( 0, 0, 0)
2 Bi1-I2.8 2.9151( 0.4118 0.6946 0.5197)( 0, 0, 0)
3 Bi1-I1.7 3.0785( 0.5945 0.5656 0.4938)( 0, 0, 0)
4 Bi1-I1.8 3.0785( 0.4055 0.5656 0.0062)( 0, 0, 1)
5 Bi1-I1.5 3.2644( 0.4055 0.4344 0.5062)( 0, 0, 0)
6 Bi1-I1.6 3.2644( 0.5945 0.4344 0.9938)( 0, 0, 0)
Angles
1 I2.7-Bi1-I2.8 92.869( 0, 0, 0)( 0, 0, 0)
2 I2.7-Bi1-I1.7 92.863( 0, 0, 0)( 0, 0, 0)
3 I2.7-Bi1-I1.8 91.248( 0, 0, 0)( 0, 0, 1)
4 I2.7-Bi1-I1.5 177.108( 0, 0, 0)( 0, 0, 0)
5 I2.7-Bi1-I1.6 90.006( 0, 0, 0)( 0, 0, 0)
6 I2.8-Bi1-I1.7 91.248( 0, 0, 0)( 0, 0, 0)
7 I2.8-Bi1-I1.8 92.863( 0, 0, 0)( 0, 0, 1)
8 I2.8-Bi1-I1.5 90.006( 0, 0, 0)( 0, 0, 0)
9 I2.8-Bi1-I1.6 177.108( 0, 0, 0)( 0, 0, 0)
10 I1.7-Bi1-I1.8 174.034( 0, 0, 0)( 0, 0, 1)
11 I1.7-Bi1-I1.5 87.391( 0, 0, 0)( 0, 0, 0)
12 I1.7-Bi1-I1.6 88.287( 0, 0, 0)( 0, 0, 0)
13 I1.8-Bi1-I1.5 88.287( 0, 0, 1)( 0, 0, 0)
14 I1.8-Bi1-I1.6 87.391( 0, 0, 1)( 0, 0, 0)
15 I1.5-Bi1-I1.6 87.122( 0, 0, 0)( 0, 0, 0)
" 6.6288 10.1107/S1600536805035804 Yun-Yin Niu, Ning Zhang, Hong-Wei Hou, Seik Weng Ng Acta Crystallogr.,Sect.E:Struct.Rep.Online 61.0 m2534 2005.0 (C18 H19 N4 1+)n,n(Bi1 I4 1-) catena-(N-(4-(Benzimidazol-3-yl)butyl)benzimidazolium bis(mu!2$-iodo)-di-iodo-bismuth(iii)) pink C2/c 15.0 19.9 16.809 7.66 90.0 106.23 90.0 2460.15 7.66 13.02452 13.02452 80.3738 77.6714 77.6714 1230.075 615.0375 2.0 4.0 0.5 Prism 2.9 2.721 2.721 3.0 The H atom on the benzimidazole N atom is disordered over two sites by symmetry. at 291 K M5012501 656.0 20060119.0 20060119.0 0.0 0.0 0 149.0 2.0 3.0 """TEMP: at 291 K" """COLOR: pink ""HABIT: Prism"
29 ZEHCUO a i 1.77 Bi I 0.0 0.0 1.0 0.0 1.0 0.0 0.0 296.0 3.6594 4.024066666666667 3.0 0.7455144878315467 2.8922 2.909 3.3488 3.0339 3.2882 3.1567 98.423 88.627 92.467 166.962 86.237 172.215 88.18 93.3 94.023 88.222 80.04 89.709 93.595 177.585 87.272 0.0031886675463323 22.101594090909074 c1ccccc1C(N)=[NH2+] c1ccccc1C(N)=[NH2+] "Distances
1 Bi1-I4.8 2.8922( 0.5573 0.5697 0.4409)( 0, 0, 0)
2 Bi1-I3.8 2.9090( 0.5501 0.8515 0.2888)( 0, 0, 0)
3 Bi1-I1.8 3.0339( 0.6715 0.3797 0.2985)( 0, 0, 0)
4 Bi1-I2.8 3.1567( 0.6727 0.0491 0.4350)( 0, 1, 0)
5 Bi1-I1.2 3.2882( 0.8285 0.8797 0.2985)( 0, 0, 0)
6 Bi1-I2.2 3.3488( 0.8273 0.5491 0.4350)( 0, 0, 0)
Angles
1 I4.8-Bi1-I3.8 98.423( 0, 0, 0)( 0, 0, 0)
2 I4.8-Bi1-I1.8 92.467( 0, 0, 0)( 0, 0, 0)
3 I4.8-Bi1-I2.8 86.237( 0, 0, 0)( 0, 1, 0)
4 I4.8-Bi1-I1.2 166.962( 0, 0, 0)( 0, 0, 0)
5 I4.8-Bi1-I2.2 88.627( 0, 0, 0)( 0, 0, 0)
6 I3.8-Bi1-I1.8 88.180( 0, 0, 0)( 0, 0, 0)
7 I3.8-Bi1-I2.8 94.023( 0, 0, 0)( 0, 1, 0)
8 I3.8-Bi1-I1.2 93.300( 0, 0, 0)( 0, 0, 0)
9 I3.8-Bi1-I2.2 172.215( 0, 0, 0)( 0, 0, 0)
10 I1.8-Bi1-I2.8 177.585( 0, 0, 0)( 0, 1, 0)
11 I1.8-Bi1-I1.2 93.595( 0, 0, 0)( 0, 0, 0)
12 I1.8-Bi1-I2.2 88.222( 0, 0, 0)( 0, 0, 0)
13 I2.8-Bi1-I1.2 87.272( 0, 1, 0)( 0, 0, 0)
14 I2.8-Bi1-I2.2 89.709( 0, 1, 0)( 0, 0, 0)
15 I1.2-Bi1-I2.2 80.040( 0, 0, 0)( 0, 0, 0)
" 4.2064 4.2064 3.6594 10.1002/adfm.202202160 Chuang Ma, Haojin Li, Ming Chen, Yucheng Liu, Kui Zhao, Shengzhong (Frank) Liu Adv.Funct.Mater. 32.0 2202160 2022.0 C7 H9 N2 1+,(Bi1 I4 1-)n catena-[benzenecarboximidamidium bis(mu-iodo)-diiodo-bismuth(iii)] black red Pbca 61.0 16.1718 7.6997 25.1003 90.0 90.0 90.0 3125.439 7.6997 16.1718 25.1003 90.0 90.0 90.0 3125.439 390.679875 2.0 8.0 1.0 hydroiodic acid block 2.88 3.561 3.561 3.0 296.1 K ZEHCUO 0.0 20220811.0 20220824.0 0.0 0.0 0 118.0 3.0 3.0 """TEMP: 296.1 K" """COLOR: black red ""HABIT: block ""SOURCE-CHEM: hydroiodic acid"
30 ZUCSOH a d 2.0 Bi I 0.0 0.0 1.0 0.0 1.0 0.0 0.0 330.0 3.993 3.993 2.0 0.5008765339343851 2.9081 2.9081 3.2733 3.0937 3.2733 3.0937 92.776 90.842 95.01 173.057 88.053 173.057 88.053 90.842 95.01 85.728 86.192 91.032 91.032 175.567 85.728 0.002325705227873 9.253347090909108 [nH+]1c(C)[nH]cc1 [nH+]1c(C)[nH]cc1 "Distances
1 Bi1-I2.8 2.9081( 0.1336 0.2492 0.1362)( 0, 0, 0)
2 Bi1-I2.7 2.9081( 0.8664 0.2492 0.3638)(-1, 0, 0)
3 Bi1-I1.5 3.0937( 0.1280 0.4127 0.5916)( 0, 0, 0)
4 Bi1-I1.6 3.0937( 0.8720 0.4127 0.9084)(-1, 0,-1)
5 Bi1-I1.7 3.2733( 0.8720 0.5873 0.4084)(-1, 0, 0)
6 Bi1-I1.8 3.2733( 0.1280 0.5873 0.0916)( 0, 0, 0)
Angles
1 I2.8-Bi1-I2.7 92.776( 0, 0, 0)(-1, 0, 0)
2 I2.8-Bi1-I1.5 88.053( 0, 0, 0)( 0, 0, 0)
3 I2.8-Bi1-I1.6 95.010( 0, 0, 0)(-1, 0,-1)
4 I2.8-Bi1-I1.7 173.057( 0, 0, 0)(-1, 0, 0)
5 I2.8-Bi1-I1.8 90.842( 0, 0, 0)( 0, 0, 0)
6 I2.7-Bi1-I1.5 95.010(-1, 0, 0)( 0, 0, 0)
7 I2.7-Bi1-I1.6 88.053(-1, 0, 0)(-1, 0,-1)
8 I2.7-Bi1-I1.7 90.842(-1, 0, 0)(-1, 0, 0)
9 I2.7-Bi1-I1.8 173.057(-1, 0, 0)( 0, 0, 0)
10 I1.5-Bi1-I1.6 175.567( 0, 0, 0)(-1, 0,-1)
11 I1.5-Bi1-I1.7 85.728( 0, 0, 0)(-1, 0, 0)
12 I1.5-Bi1-I1.8 91.032( 0, 0, 0)( 0, 0, 0)
13 I1.6-Bi1-I1.7 91.032(-1, 0,-1)(-1, 0, 0)
14 I1.6-Bi1-I1.8 85.728(-1, 0,-1)( 0, 0, 0)
15 I1.7-Bi1-I1.8 86.192(-1, 0, 0)( 0, 0, 0)
" 3.9930 3.9930 10.1039/C5CE00046G A.Gagor, M.Weclawik, B.Bondzior, R.Jakubas CrystEngComm 17.0 3286 2015.0 C4 H7 N2 1+,n(Bi1 I4 1-) catena-[2-methyl-2H-imidazol-1-ium bis(mu-iodo)-diiodo-bismuth] red C2/c 15.0 13.7359 13.0043 7.8727 90.0 94.636 90.0 1401.666 7.8727 9.45763 9.45763 86.8656 86.6352 86.6352 700.834 350.4165 2.0 4.0 0.5 rectangular prism 2.61 3.79 3.79 3.0 C1,C2,C3,C4,N1,N2 disordered by symmetry over two configurations with occupancy 0.50. ZUCSOH 0.0 20150331.0 20160422.0 0.0 0.0 0 124.0 2.0 3.0 """TEMP: 330 K" """COLOR: red ""HABIT: rectangular prism"