Crystallography Open Database

Information card for entry 4318952

Preview

Coordinates	4318952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H9 Br2 N3 O3.5 Re
Calculated formula	C6 H9 Br2 N3 O3.5 Re
SMILES	[Re]12(Br)(Br)(=O)OC(=O)[C@@H]([NH2]2)Cc2[n]1c[nH]c2.O
Title of publication	Oxorhenium(V) Complexes with the Non-Sulfur-Containing Amino Acid Histidine
Authors of publication	Christian Tessier; Fernande D. Rochon; André L. Beauchamp
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	6527 - 6536
a	12.25 ± 0.002 Å
b	12.25 ± 0.002 Å
c	16.02 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2404 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4318952.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318952.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318952.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' ) &	4318952.cif
15680	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318952 via cif-deposit CGI script.	4318952.cif