Crystallography Open Database

Information card for entry 4313652

Preview

Coordinates	4313652.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H5 Mn3 Mo O13 S2
Calculated formula	C18 H5 Mn3 Mo O13 S2
SMILES	[Mn]123([Mn]4([S]2([Mn](C#[O])(C#[O])(C#[O])(C#[O])C#[O])[Mo]25671([S]34)([cH]1[cH]2[cH]5[cH]6[cH]71)(C#[O])C#[O])(C#[O])(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	9.4646 ± 0.0005 Å
b	15.8502 ± 0.0009 Å
c	16.9337 ± 0.0009 Å
α	90°
β	103.576 ± 0.001°
γ	90°
Cell volume	2469.3 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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.	4313652.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313652.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313652.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' ) &	4313652.cif
6721	2011-01-12	../uploads/cif-deposit/cod/cif Adding structures of 4313652 via cif-deposit CGI script.	4313652.cif