Crystallography Open Database

Information card for entry 7009994

Preview

Coordinates	7009994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C119 H76 Cl26 Co13 N20 O30
Calculated formula	C119 H76 Cl26 Co13 N20 O30
Title of publication	Structural studies of heptanuclear cobalt complexes and larger oligomers based on heptanuclear fragments
Authors of publication	Brechin, Euan K.; Graham, Alasdair; Parkin, Andrew; Parsons, Simon; Seddon, Annela M.; Winpenny, Richard E. P.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	19
Pages of publication	3242
a	17.165 ± 0.005 Å
b	18.243 ± 0.007 Å
c	26.613 ± 0.008 Å
α	90°
β	96.63 ± 0.04°
γ	90°
Cell volume	8278 ± 5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1881
Residual factor for significantly intense reflections	0.0926
Weighted residual factors for all reflections	0.2744
Weighted residual factors for significantly intense reflections	0.2013
Goodness-of-fit parameter for all reflections	1.021
Goodness-of-fit parameter for significantly intense reflections	1.12
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
179803 (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 7/00/99.	7009994.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.	7009994.cif
120435	2014-07-15	cif/ (saulius@koala.ibt.lt) Restoring full bibliographies for the 310 COD entries with recently added DOIs (DOIs were generated automatically from the source file names). Mnay (most? all?) of these entries will probably be duplicates of later added ones, so this needs to be checked extra.	7009994.cif
120433	2014-07-15	cif/ (saulius@koala.ibt.lt) Correcting bibliographies and inserting DOIs for 310 COD entries that had bibliographies wrong, apparently because of the bug in the COD depositions system of the time when they were deposited (the bug is fixed since then; the buggy deposition system would take bibliographies from the previous deposited entry if the bibliography for a new entry wa missing). The DOIs for these entries were restored by synthesising them from the source file names.	7009994.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009994.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' ) &	7009994.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.	7009994.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009994.cif