Crystallography Open Database

Information card for entry 4106269

Preview

Coordinates	4106269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H120 B2 Ir4 N2 O2
Calculated formula	C96 H115.6 B2 Ir4 N2 O2
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	14.656 ± 0.004 Å
b	15.452 ± 0.004 Å
c	36.94 ± 0.009 Å
α	90°
β	93.354 ± 0.003°
γ	90°
Cell volume	8351 ± 4 Å³
Cell temperature	93.1 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
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	0.0385
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	4106269.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106269.cif
53067	2012-04-17	cif/ Adding structures of 4106269 via cif-deposit CGI script.	4106269.cif