Crystallography Open Database

Information card for entry 4333605

Preview

Coordinates	4333605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16.66667 H21 Cl2 F6 N4.33333 Os P
Calculated formula	C16.6667 H21 Cl2 F6 N4.33333 Os P
SMILES	[Os]123(Cl)(Cl)[N]4(C)Cc5[n]1c(ccc5)C[N]2(C)Cc1[n]3c(ccc1)C4.[P](F)(F)(F)(F)(F)[F-].N#CC
Title of publication	C-H Bond Activation of the Methyl Group of the Supporting Ligand in an Osmium(III) Complex upon Reaction with H2O2: Formation of an Organometallic Osmium(IV) Complex
Authors of publication	Hideki Sugimoto; Kenji Ashikari; Shinobu Itoh
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	543 - 545
a	21.1268 ± 0.0005 Å
b	24.0214 ± 0.0006 Å
c	13.5052 ± 0.0004 Å
α	90°
β	102.462°
γ	90°
Cell volume	6692.3 ± 0.3 Å³
Cell temperature	103 K
Ambient diffraction temperature	103 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179439 (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 4/33/36.	4333605.cif
153466	2015-08-16	cif/4 Fixing some Z values and formulae	4333605.cif
99401	2014-01-31	cif/ Adding structures of 4333605 via cif-deposit CGI script.	4333605.cif