Crystallography Open Database

Information card for entry 7003250

Preview

Coordinates	7003250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C137 H139 Cl4 F12 Mo8 N18 O26 P2
Calculated formula	C137 H139 Cl4 F12 Mo8 N18 O26 P2
Title of publication	An unusual trigonal D3 assembly composed of molybdate anions and multiply bonded dimolybdenum units
Authors of publication	Donahue, James P.; Murillo, Carlos A.
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	12
Pages of publication	1547 - 1551
a	28.7246 ± 0.0014 Å
b	18.056 ± 0.0014 Å
c	28.435 ± 0.002 Å
α	90°
β	91.772 ± 0.002°
γ	90°
Cell volume	14740.8 ± 1.7 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.045
Weighted residual factors for all reflections	0.114
Weighted residual factors for significantly intense reflections	0.0994
Goodness-of-fit parameter for all reflections	1.036
Goodness-of-fit parameter for significantly intense reflections	1.053
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
179736 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/32.	7003250.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.	7003250.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"	7003250.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003250.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003250.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' ) &	7003250.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7003250.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7003250.cif