Crystallography Open Database

Information card for entry 4321941

4321940 << 4321941 >> 4321942

Preview

Coordinates	4321941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 Cs5 K N12 O3 S4 W4
Calculated formula	C13 Cs5 K N12 O3 S4 W4
SMILES	[W]12345([W]6789([W]%10%111([W]26([S]4%10)([S]58)([S]9%11)(C#N)(C#N)C#N)([S]37)(C#N)(C#N)C#N)(C#N)(C#N)C#N)(C#N)(C#N)C#N.[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[K+].O.O.OC
Title of publication	Synthesis, Structure, and Properties of Molybdenum and Tungsten Cyano Complexes with Cuboidal M4(μ3-E4) (M = Mo, W; E = S, Se, Te) Cores
Authors of publication	V. P. Fedin; I. V. Kalinina; D. G. Samsonenko; Y. V. Mironov; M. N. Sokolov; S. V. Tkachev; A. V. Virovets; N. V. Podberezskaya; M. R. J. Elsegood; W. Clegg; A. G. Sykes
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	1956 - 1965
a	18.116 ± 0.004 Å
b	10.335 ± 0.003 Å
c	19.414 ± 0.005 Å
α	90°
β	95.568 ± 0.007°
γ	90°
Cell volume	3617.7 ± 1.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.074
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
179322 (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 4/32/19.	4321941.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.	4321941.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321941.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321941.cif
19805	2011-05-26	../uploads/cif-deposit/cod/cif Adding structures of 4321941 via cif-deposit CGI script.	4321941.cif