Crystallography Open Database

Information card for entry 4314304

Preview

Coordinates	4314304.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H5 Mn Mo O5 Se2
Calculated formula	C10 H5 Mn Mo O5 Se2
SMILES	[Mn]12([Mo]34567([Se]1[Se]23)([cH]1[cH]4[cH]5[cH]6[cH]71)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Syntheses and Reactivity of the Diselenido Molybdenum-Manganese Complex CpMoMn(CO)5(μ-Se2)
Authors of publication	Richard D. Adams; O-Sung Kwon
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	6175 - 6182
a	9.249 ± 0.0007 Å
b	9.9566 ± 0.0007 Å
c	14.9689 ± 0.001 Å
α	90°
β	99.78 ± 0.002°
γ	90°
Cell volume	1358.43 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.044
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.0678
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
179216 (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 4/31/43.	4314304.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4314304.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314304.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' ) &	4314304.cif
7376	2011-01-14	../uploads/cif-deposit/cod/cif Adding structures of 4314304 via cif-deposit CGI script.	4314304.cif