Crystallography Open Database

Information card for entry 5000298

Preview

Coordinates	5000298.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C124 H136 Cl24 Mn12 O48 P8
Calculated formula	C124 H136 Cl24.008 Mn12 O48 P8
Title of publication	Single-Molecule Magnets: Ligand-Induced Core Distortion and Multiple Jahn‒Teller Isomerism in [Mn~12~O~12~(O~2~CMe)~8~(O~2~PPh~2~)~8~(H~2~O)~4~]
Authors of publication	Boskovic, Colette; Pink, Maren; Huffman, John C.; Hendrickson, David N.; Christou, George
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Journal issue	40
Pages of publication	9914 - 9915
a	25.2075 ± 0.0019 Å
b	25.2075 ± 0.0019 Å
c	13.4133 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	8523.1 ± 1.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.1153
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1925
Weighted residual factors for all reflections included in the refinement	0.218
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	5000298.cif
175836	2016-02-04	cif/5/00/ (antanas@echidna.ibt.lt) Updating bibliography for entries 5000290, 5000293, 5000295, 5000298.	5000298.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	5000298.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' ) &	5000298.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	5000298.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	5000298.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	5000298.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	5000298.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	5000298.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	5000298.cif