Crystallography Open Database

Information card for entry 4335082

Preview

Coordinates	4335082.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tetrabutylammonium trans-[tetrachlorido-1H-indazole-nitrosyl-osmate]
Formula	C23 H42 Cl4 N4 O Os
Calculated formula	C23 H42 Cl4 N4 O Os
SMILES	[Os](Cl)(Cl)(Cl)(Cl)([n]1[nH]c2c(c1)cccc2)N=O.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Mechanism Elucidation of the cis-trans Isomerization of an Azole Ruthenium-Nitrosyl Complex and Its Osmium Counterpart
Authors of publication	Anatolie Gavriluta; Gabriel E. Büchel; Leon Freitag; Ghenadie Novitchi; Jean Bernard Tommasino; Erwann Jeanneau; Paul-Steffen Kuhn; Leticia González; Vladimir B. Arion; Dominique Luneau
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6260 - 6272
a	10.0836 ± 0.0007 Å
b	15.853 ± 0.001 Å
c	18.974 ± 0.001 Å
α	90°
β	101.298 ± 0.007°
γ	90°
Cell volume	2974.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0663
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179453 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/50.	4335082.cif
100986	2014-02-10	cif/ Adding structures of 4335082 via cif-deposit CGI script.	4335082.cif