Crystallography Open Database

Information card for entry 4335079

Preview

Coordinates	4335079.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tetrabutylammonium cis-[tetrachlorido-1H-indazole-nitrosyl-ruthenate]
Formula	C23 H42 Cl4 N4 O Ru
Calculated formula	C23 H42 Cl3.99333 N3.99667 O0.996667 Ru
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	12.4091 ± 0.0004 Å
b	52.572 ± 0.0015 Å
c	13.7339 ± 0.0004 Å
α	90°
β	100.733 ± 0.001°
γ	90°
Cell volume	8802.9 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4335079.cif
100983	2014-02-10	cif/ Adding structures of 4335079 via cif-deposit CGI script.	4335079.cif