Crystallography Open Database

Information card for entry 4321831

Preview

Coordinates	4321831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H162 As24 Cl6 S52 Zn16
Calculated formula	C56 H162 As24 Cl6 S52 Zn16
SMILES	[As]1(=[S][Zn]23S45[Zn]6(S1)S[As](=[S][Zn]4(S[As](=[S]2)(C)C)[S]=[As](S[Zn]5([S]=[As](S6)(C)C)S[As](=[S]3)(C)C)(C)C)(C)C)(C)C.ClCCl.CCCCC
Title of publication	Experimental and Theoretical Investigation of the Molecular and Electronic Structure of [Zn4(μ4-S){μ-S2As(CH3)2}6] and [Cd4(μ4-S){μ-S2As(CH3)2}6]: Two Possible Molecular Models of Extended Metal Chalcogenide Semiconductors
Authors of publication	Alberto Albinati; Maurizio Casarin; Chiara Maccato; Luciano Pandolfo; Andrea Vittadini
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	1145 - 1152
a	30.4228 ± 0.0007 Å
b	18.372 ± 0.0005 Å
c	32.3758 ± 0.0008 Å
α	90°
β	95.857 ± 0.001°
γ	90°
Cell volume	18001.3 ± 0.8 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	6
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	0.0702
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	0.866
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
179321 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/18.	4321831.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4321831.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321831.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321831.cif
19642	2011-05-22	../uploads/cif-deposit/cod/cif Adding structures of 4321831 via cif-deposit CGI script.	4321831.cif