Crystallography Open Database

Information card for entry 4314206

Preview

Coordinates	4314206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H21 Cl Mg2 Mo N4 S
Calculated formula	C14 H21 Cl Mg2 Mo N4 S
SMILES	Cc1cc(C)n2C3C(C)(C)S[Mo](Cl)(=O)(Cl)([n]12)[n]1c(cc(C)n31)C
Title of publication	Donor Atom Dependent Geometric Isomers in Mononuclear Oxo-Molybdenum(V) Complexes: Implications for Coordinated Endogenous Ligation in Molybdoenzymes
Authors of publication	Carl J. Carrano; Balwant S. Chohan; Brian S. Hammes; Brian W. Kail; Victor N. Nemykin; Partha Basu
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	5999 - 6007
a	13.2213 ± 0.0013 Å
b	15.649 ± 0.004 Å
c	8.814 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1823.6 ± 0.6 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.07
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for all reflections	0.1669
Weighted residual factors for significantly intense reflections	0.1551
Goodness-of-fit parameter for all reflections	1.061
Goodness-of-fit parameter for significantly intense reflections	1.086
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
179214 (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 4/31/42.	4314206.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.	4314206.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4314206.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4314206.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314206.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' ) &	4314206.cif
7278	2011-01-14	../uploads/cif-deposit/cod/cif Adding structures of 4314206 via cif-deposit CGI script.	4314206.cif