Crystallography Open Database

Information card for entry 4313653

Preview

Coordinates	4313653.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H5 Mn Mo O6 S2
Calculated formula	C11 H5 Mn Mo O6 S2
SMILES	[Mn]12([Mo]34567([S]1C(=O)[S]23)([cH]1[cH]4[cH]5[cH]6[cH]71)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	New Disulfido Molybdenum-Manganese Complexes Exhibit Facile Addition of Small Molecules to the Sulfur Atoms
Authors of publication	Richard D. Adams; Burjor Captain; O-Sung Kwon; Shaobin Miao
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	3356 - 3365
a	8.9976 ± 0.0004 Å
b	16.339 ± 0.0008 Å
c	19.9004 ± 0.0009 Å
α	90°
β	98.984 ± 0.001°
γ	90°
Cell volume	2889.7 ± 0.2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0612
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
179198 (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 4/31/36.	4313653.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313653.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313653.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' ) &	4313653.cif
6722	2011-01-12	../uploads/cif-deposit/cod/cif Adding structures of 4313653 via cif-deposit CGI script.	4313653.cif