Crystallography Open Database

Information card for entry 4314657

Preview

Coordinates	4314657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H34 N2 O2 P S3 V
Calculated formula	C33 H26 N2 O2 P S3 V
SMILES	[V]1234([P](c5c(S2)ccc(c5)C)(c2c(S1)ccc(c2)C)c1cc(ccc1S3)C)[n]1c(cccc1)c1[n]4cccc1.O=COC
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	9.2708 ± 0.0007 Å
b	9.7822 ± 0.0007 Å
c	18.2902 ± 0.0013 Å
α	85.764 ± 0.001°
β	83.408 ± 0.001°
γ	78.49 ± 0.001°
Cell volume	1612.4 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	4314657.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314657.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314657.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' ) &	4314657.cif
7800	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314657 via cif-deposit CGI script.	4314657.cif