Crystallography Open Database

Information card for entry 7011918

7011917 << 7011918 >> 7011919

Preview

Coordinates	7011918.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	8-(4'-ammonio-2'-thiabutyl)-8-methyl-1-oxa-6,10-dithia-3,13-diazacyclo- tetradecane(chloro)cobalt(III) triperchlorate trihydrate
Formula	C13 H36 Cl4 Co N3 O16 S3
Calculated formula	C13 H30 Cl4 Co N3 O16 S3
Title of publication	An unusual pendant-arm macrocycle formed by condensation of a cobalt(iii) tripodal complex with methanal
Authors of publication	Angus, Patricia M.; Geue, Rodney J.; Jensen, Niels K. B.; Larsen, F. Krebs; Jin Qin, Chang; Sargeson, Alan M.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2002
Journal issue	22
Pages of publication	4260
a	8.0402 ± 0.0003 Å
b	32.169 ± 0.001 Å
c	11.859 ± 0.0004 Å
α	90°
β	109.662 ± 0.001°
γ	90°
Cell volume	2888.43 ± 0.17 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.064
Weighted residual factors for significantly intense reflections	0.064
Goodness-of-fit parameter for significantly intense reflections	1.29
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
179823 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/19.	7011918.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.	7011918.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"	7011918.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011918.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011918.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' ) &	7011918.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011918.cif