Crystallography Open Database

Information card for entry 4311673

Preview

Coordinates	4311673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H38 Br2 Cl N2 P2 Re
Calculated formula	C43 H38 Br2 Cl N2 P2 Re
SMILES	[Re](Br)(Br)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)=Nc1ccccc1NC
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	10.648 ± 0.004 Å
b	12.033 ± 0.004 Å
c	15.184 ± 0.005 Å
α	93.256 ± 0.007°
β	92.112 ± 0.007°
γ	95.955 ± 0.007°
Cell volume	1930.1 ± 1.2 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	0.097
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1476
Weighted residual factors for all reflections included in the refinement	0.1685
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	4311673.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311673.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311673.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.	4311673.cif
3172	2010-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4311673 via cif-deposit CGI script.	4311673.cif