Crystallography Open Database

Information card for entry 7009372

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Coordinates	7009372.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cis-dicarbonyl manganese(I) 1,4,7,10-tetrathiacyclododecane . 1/2CHCl2 solvate
Formula	C11.5 H16.5 Cl1.5 F3 Mn O5 S5
Calculated formula	C11.5 H15.3 Cl1.5 F3 Mn O5 S5
Title of publication	Stabilisation of the [Mn(CO)2]+ fragment by thioether macrocyclic ligands; synthesis, spectroscopic and structural characterisation
Authors of publication	Patel, Bhavesh; Reid, Gillian
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	8
Pages of publication	1303
a	14.0952 ± 0.0016 Å
b	15.267 ± 0.003 Å
c	9.6411 ± 0.0015 Å
α	90.983 ± 0.017°
β	90.332 ± 0.014°
γ	86.531 ± 0.013°
Cell volume	2070.6 ± 0.6 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1631
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1643
Weighted residual factors for all reflections included in the refinement	0.2092
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7009372.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.	7009372.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 {}'	7009372.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009372.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009372.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' ) &	7009372.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009372.cif