Crystallography Open Database

Information card for entry 4314658

Preview

Coordinates	4314658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 N6 P S3 V
Calculated formula	C30 H30 N6 P S3 V
SMILES	[V]123(Sc4c([P]1(c1c(S2)cccc1)c1c(S3)cccc1)cccc4)([n]1ccn(c1)C)([n]1ccn(c1)C)[n]1ccn(c1)C
Title of publication	Family of V(III)-Tristhiolato Complexes Relevant to Functional Models of Vanadium Nitrogenase: Synthesis and Electronic Structure Investigations by Means of High-Frequency and -Field Electron Paramagnetic Resonance Coupled to Quantum Chemical Computations.
Authors of publication	Shengfa Ye; Frank Neese; Andrew Ozarowski; Dmitry Smirnov; J. Krzystek; Joshua Telser; Ju-Hsiou Liao; Chen-Hsiung Hung; Wei-Chen Chu; Yi-Feng Tsai; Rong-Chin Wang; Kun-Yuan Chen; Hua-Fen Hsu
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	977 - 988
a	9.604 ± 0.003 Å
b	10.305 ± 0.004 Å
c	15.223 ± 0.006 Å
α	90°
β	92.857 ± 0.008°
γ	90°
Cell volume	1504.7 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.193
Residual factor for significantly intense reflections	0.0813
Weighted residual factors for significantly intense reflections	0.19
Weighted residual factors for all reflections included in the refinement	0.2734
Goodness-of-fit parameter for all reflections included in the refinement	0.885
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
179224 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/46.	4314658.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314658.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314658.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4314658.cif
7801	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314658 via cif-deposit CGI script.	4314658.cif