Crystallography Open Database

Information card for entry 4106270

Preview

Coordinates	4106270.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H54 B Ir2 N
Calculated formula	C44 H52 B Ir2 N
SMILES	[Ir]12345([Ir]6789([NH2]1)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	H-H and N-H Bond Cleavage of Dihydrogen and Ammonia with a Bifunctional Parent Imido (NH)-Bridged Diiridium Complex
Authors of publication	Takashi Kimura; Naoyuki Koiso; Koji Ishiwata; Shigeki Kuwata; Takao Ikariya
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8880 - 8883
a	13.517 ± 0.003 Å
b	20.4 ± 0.005 Å
c	14.527 ± 0.004 Å
α	90°
β	94.579 ± 0.004°
γ	90°
Cell volume	3993 ± 1.7 Å³
Cell temperature	93.1 K
Ambient diffraction temperature	93.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for all reflections included in the refinement	0.1512
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4106270.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106270.cif
53068	2012-04-17	cif/ Adding structures of 4106270 via cif-deposit CGI script.	4106270.cif