Crystallography Open Database

Information card for entry 1508206

Preview

Coordinates	1508206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H82 Cl2 F6 Ir2 N4 O6 P4 S2
Calculated formula	C43 H82 Cl2 F6 Ir2 N4 O6 P4 S2
SMILES	[Ir]12(#N)[P](C=CN2C=C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-].C(Cl)Cl
Title of publication	Closed-shell and open-shell square-planar iridium nitrido complexes.
Authors of publication	Scheibel, Markus G.; Askevold, Bjorn; Heinemann, Frank W.; Reijerse, Edward J.; de Bruin, Bas; Schneider, Sven
Journal of publication	Nature chemistry
Year of publication	2012
Journal volume	4
Journal issue	7
Pages of publication	552 - 558
a	15.0826 ± 0.0003 Å
b	15.0937 ± 0.0003 Å
c	16.1407 ± 0.0004 Å
α	62.563 ± 0.001°
β	78.977 ± 0.001°
γ	62.693 ± 0.001°
Cell volume	2896.79 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0929
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1508206.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508206.cif
62752	2012-07-09	cif/ Adding structures of 1508206 via cif-deposit CGI script.	1508206.cif