Crystallography Open Database

Information card for entry 4311672

Preview

Coordinates	4311672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H54 Br8 N4 O2 P2 Re2
Calculated formula	C54 H54 Br8 N4 O2 P2 Re2
SMILES	[Re](Br)(Br)(Br)(Br)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)=Nc1ccccc1NC.CC1CC1
Title of publication	Unusual Reactivity of the {ReVO}3+ Core: Syntheses and Characterization of Novel Rhenium Halide Complexes with N-Methyl-o-diaminobenzene
Authors of publication	Lihui Wei; John W. Babich; Jon Zubieta
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	6445 - 6454
a	9.8825 ± 0.0008 Å
b	15.6832 ± 0.0014 Å
c	20.8231 ± 0.0018 Å
α	90.885 ± 0.002°
β	98.274 ± 0.002°
γ	94.655 ± 0.002°
Cell volume	3182 ± 0.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0968
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
179155 (current)	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 4/31/16.	4311672.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311672.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311672.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.	4311672.cif
3171	2010-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4311672 via cif-deposit CGI script.	4311672.cif