Crystallography Open Database

Information card for entry 7009371

Preview

Coordinates	7009371.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H20 F3 Mn O6 S6
Calculated formula	C14 H20 F3 Mn O6 S6
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	11.42 ± 0.004 Å
b	14.642 ± 0.003 Å
c	13.605 ± 0.003 Å
α	90°
β	96.55 ± 0.02°
γ	90°
Cell volume	2260.1 ± 1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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 significantly intense reflections	0.0718
Weighted residual factors for significantly intense reflections	0.1012
Goodness-of-fit parameter for significantly intense reflections	4.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKalpha
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.	7009371.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7009371.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009371.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009371.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' ) &	7009371.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009371.cif