Crystallography Open Database

Information card for entry 1517756

Preview

Coordinates	1517756.cif

Structure parameters

Formula	C50 H40 Cl2 N4 O3 P2 Re2
Calculated formula	C50 H40 Cl2 N4 O3 P2 Re2
SMILES	[Re]12(=O)(O[Re](=O)([n]3n1c1ccccc1c3)([n]1n2c2ccccc2c1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl
Title of publication	Synthesis, spectroscopic characterization and X-ray crystal structures of mononuclear and binuclear oxidorhenium(V) complexes containing indazolyl moieties
Authors of publication	B. Machura; M. Wolff; J. Palion; E. Benoist
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	404
Pages of publication	144 - 154
a	11.3583 ± 0.0007 Å
b	18.9687 ± 0.0007 Å
c	11.4532 ± 0.0005 Å
α	90°
β	109.69 ± 0.005°
γ	90°
Cell volume	2323.3 ± 0.2 Å³
Cell temperature	295 ± 0.2 K
Ambient diffraction temperature	295 ± 0.2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517756.cif
123866	2014-09-16	cif/ Adding structures of 1517756 via cif-deposit CGI script.	1517756.cif