Crystallography Open Database

Information card for entry 4321228

Preview

Coordinates	4321228.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 9, str. II
Formula	C9 H21 N2 S3 Si V
Calculated formula	C9 H21 N2 S3 Si V
SMILES	[V]123(SCC[N]3(CCS1)CCS2)=N[Si](C)(C)C
Title of publication	Vanadium Complexes of the N(CH2CH2S)33- and O(CH2CH2S)22- Ligands with Coligands Relevant to Nitrogen Fixation Processes
Authors of publication	Sian C. Davies; David L. Hughes; Zofia Janas; Lucjan B. Jerzykiewicz; Raymond L. Richards; J. Roger Sanders; James E. Silverston; Piotr Sobota
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	3485 - 3498
a	11.1558 ± 0.0012 Å
b	12.0401 ± 0.0011 Å
c	12.272 ± 0.0015 Å
α	90°
β	109.545 ± 0.009°
γ	90°
Cell volume	1553.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1017
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for all reflections	0.0837
Weighted residual factors for significantly intense reflections	0.0648
Goodness-of-fit parameter for all reflections	1.039
Goodness-of-fit parameter for significantly intense reflections	1.116
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179315 (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 4/32/12.	4321228.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.	4321228.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321228.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321228.cif
18578	2011-05-02	../uploads/cif-deposit/cod/cif Adding structures of 4321228 via cif-deposit CGI script.	4321228.cif