Crystallography Open Database

Information card for entry 4311976

4311975 << 4311976 >> 4311977

Preview

Coordinates	4311976.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H42 Br6 N12 O9 Re2
Calculated formula	C26 H42 Br6 N12 O9 Re2
Title of publication	Binding of the Oxo-Rhenium(V) Core to Methionine and to N-Terminal Histidine Dipeptides
Authors of publication	Christian Tessier; Fernande D. Rochon; André L. Beauchamp
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	7463 - 7473
a	11.0459 ± 0.0003 Å
b	18.73 ± 0.0006 Å
c	22.9226 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4742.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1016
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	0.877
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288183 (current)	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name.	4311976.cif
179158	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/19.	4311976.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 {}'	4311976.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311976.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311976.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.	4311976.cif
3478	2010-11-16	../uploads/cif-deposit/cod/cif Adding structures of 4311976 via cif-deposit CGI script.	4311976.cif