Crystallography Open Database

Information card for entry 4106516

Preview

Coordinates	4106516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H58 B F24 Ir O2 P2
Calculated formula	C57 H58 B F24 Ir O2 P2
Title of publication	Role of Coordination Geometry in Dictating the Barrier to Hydride Migration in d6 Square-Pyramidal Iridium and Rhodium Pincer Complexes
Authors of publication	Michael Findlater; Alison Cartwright-Sykes; Peter S. White; Cynthia K. Schauer; Maurice Brookhart
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12274 - 12284
a	12.5388 ± 0.0004 Å
b	12.5388 ± 0.0004 Å
c	78.145 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	12286.1 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	1.216
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4106516.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106516.cif
53318	2012-04-19	cif/ Adding structures of 4106516 via cif-deposit CGI script.	4106516.cif