Crystallography Open Database

Information card for entry 4323527

Preview

Coordinates	4323527.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Methyl 10-chlorocobalamin acetone 20hydrate
Chemical name	Methyl 10-chlorocobalamin acetone 20hydrate
Formula	C63 H134 Cl Co N11 O34 P
Calculated formula	C66 H101 Cl Co N13 O35 P
Title of publication	Cis Effects in the Cobalt Corrins. 1. Crystal Structures of 10-Chloroaquacobalamin Perchlorate, 10-Chlorocyanocobalamin, and 10-Chloromethylcobalamin
Authors of publication	Kenneth L. Brown; Shifa Cheng; Xiang Zou; Jeffrey D. Zubkowski; Edward J. Valente; Leanne Knapton; Helder M. Marques
Journal of publication	Inorganic Chemistry
Year of publication	1997
Journal volume	36
Pages of publication	3666 - 3675
a	16.041 ± 0.014 Å
b	22.132 ± 0.021 Å
c	26.75 ± 0.035 Å
α	90°
β	90°
γ	90°
Cell volume	9497 ± 17 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1466
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for all reflections	0.1347
Weighted residual factors for significantly intense reflections	0.1072
Goodness-of-fit parameter for all reflections	0.661
Goodness-of-fit parameter for significantly intense reflections	1.277
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
179338 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/35.	4323527.cif
171491	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4.	4323527.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.	4323527.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4323527.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323527.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323527.cif
23774	2011-08-10	../uploads/cif-deposit/cod/cif Adding structures of 4323527 via cif-deposit CGI script.	4323527.cif