Crystallography Open Database

Information card for entry 4318692

Preview

Coordinates	4318692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 Mn2 O6 S5
Calculated formula	C15 H18 Mn2 O6 S5
SMILES	[Mn]12([S]3[Mn]([S]13)(S12CCCSCCCSCCC1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Reactions of Thioethers with Mn2(CO)7(μ-S2) Proceed with CO Displacement and Insertion of the Sulfur Atom into the Mn-Mn Bond
Authors of publication	Richard D. Adams; O.-Sung Kwon; Mark D. Smith
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	5525 - 5529
a	10.2793 ± 0.001 Å
b	10.456 ± 0.001 Å
c	11.1034 ± 0.0011 Å
α	106.943 ± 0.002°
β	91.098 ± 0.002°
γ	106.817 ± 0.002°
Cell volume	1085.78 ± 0.18 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.0656
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
179266 (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 4/31/86.	4318692.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318692.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318692.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' ) &	4318692.cif
15413	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318692 via cif-deposit CGI script.	4318692.cif