Crystallography Open Database

Information card for entry 4307163

Preview

Coordinates	4307163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H96 Bi4 Br12 N8 O8 S12 Zn
Calculated formula	C104 H96 Bi4 Br12 N8 O8 S12 Zn
SMILES	c12=C(c3ccc4=C(c5ccc6n5[Zn]5(n2c(=C(c2ccc(=C6c6cc(SC)c(SC)c(SC)c6)[n]52)c2cc(SC)c(SC)c(SC)c2)cc1)[n]34)c1cc(SC)c(SC)c(SC)c1)c1cc(SC)c(SC)c(SC)c1.N(=O)(=O)c1ccccc1.N(=O)(=O)c1ccccc1.[Bi](Br)(Br)Br.[Bi](Br)(Br)Br.c1ccccc1.c1ccccc1.N(=O)(=O)c1ccccc1.N(=O)(=O)c1ccccc1.[Bi](Br)(Br)Br.[Bi](Br)(Br)Br.c1ccccc1.c1ccccc1
Title of publication	Multiple Bismuth(III)-Thioether Secondary Interactions Integrate Metalloporphyrin Ligands into Functional Networks
Authors of publication	Kunhao Li; Guo Huang; Zhengtao Xu; Mingliang Zhang; Matthias Zeller; Allen D. Hunter; Stephen Sin-Yin Chui; Chi-Ming Che; Wai-Yeung Wong
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	4844 - 4849
a	13.894 ± 0.002 Å
b	27.684 ± 0.005 Å
c	16.744 ± 0.003 Å
α	90°
β	106.879 ± 0.003°
γ	90°
Cell volume	6163 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179109 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/71.	4307163.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307163.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307163.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	4307163.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4307163.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307163.cif