Crystallography Open Database

Information card for entry 4327577

Preview

Coordinates	4327577.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Hydrido(η^2^-(2-pyridylbis(diphenylphosphino)methanido)(η^3^-2-pyridyl bis(diphenylphosphino)methane)iridium(III) tetrafluoroborate diethyl ether solvate
Formula	C64 H60 B F4 Ir N2 O P4
Calculated formula	C64 H60 B F4 Ir N2 O P4
SMILES	[IrH]123([P](c4ccccc4)(c4ccccc4)C(=P1(c1ccccc1)c1ccccc1)c1ccccn1)[P](c1ccccc1)(c1ccccc1)C([P]2(c1ccccc1)c1ccccc1)c1cccc[n]31.[B](F)(F)(F)[F-].O(CC)CC
Title of publication	Synthetic and Structural Studies of the Coordination Behavior of 2-Pyridylbis(diphenylphosphino)methane
Authors of publication	Joel T. Mague; Jamin L. Krinsky
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	1962 - 1971
a	15.1837 ± 0.001 Å
b	21.329 ± 0.002 Å
c	18.365 ± 0.003 Å
α	90°
β	99.081 ± 0.009°
γ	90°
Cell volume	5873 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
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	0.0933
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
179378 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/75.	4327577.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327577.cif
61399	2012-07-04	cif/ Adding structures of 4327577 via cif-deposit CGI script.	4327577.cif