Crystallography Open Database

Information card for entry 4320361

4320360 << 4320361 >> 4320362

Preview

Coordinates	4320361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H3 Mn4 N O14 S4
Calculated formula	C16 Mn4 N O14 S4
SMILES	[Mn]12([S]3([Mn]4([S]1[S]2[Mn]([S]34)(C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])[Mn]([N]#CC)(C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Mn2(CO)6(μ-CO)(μ-S2): The Simplest Disulfide of Manganese Carbonyl
Authors of publication	Richard D. Adams; O-Sung Kwon; Mark D. Smith
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	5322 - 5323
a	9.619 ± 0.002 Å
b	16.059 ± 0.002 Å
c	18.349 ± 0.003 Å
α	90°
β	101 ± 0.01°
γ	90°
Cell volume	2782.3 ± 0.8 Å³
Cell temperature	293.2 K
Ambient diffraction temperature	293.2 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	0.0324
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for all reflections	0.0538
Weighted residual factors for all reflections included in the refinement	0.0538
Goodness-of-fit parameter for all reflections	1.257
Goodness-of-fit parameter for all reflections included in the refinement	1.257
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4320361.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.	4320361.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 {}'	4320361.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320361.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320361.cif
17265	2011-04-06	../uploads/cif-deposit/cod/cif Adding structures of 4320361 via cif-deposit CGI script.	4320361.cif