Crystallography Open Database

Information card for entry 4070731

Preview

Coordinates	4070731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H35 Cl2 Ir2 N O2 S
Calculated formula	C21 H34 Cl2 Ir2 N O2 S
SMILES	[Ir]12345([Ir]6789(Cl)([NH]1S(=O)(=O)C)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C)(Cl)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	Acid‒Base Bifunction and Umpolung of the Bridging Hydride in a Coordinatively Unsaturated Mesylimido- and Hydrido-Bridged Diiridium Complex
Authors of publication	Arita, Hiroko; Ishiwata, Koji; Kuwata, Shigeki; Ikariya, Takao
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	4
Pages of publication	493
a	12.244 ± 0.005 Å
b	14.843 ± 0.007 Å
c	15.51 ± 0.007 Å
α	114.224 ± 0.007°
β	91.944 ± 0.004°
γ	92.901 ± 0.004°
Cell volume	2563 ± 2 Å³
Cell temperature	193.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.1352
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	4070731.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070731.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070731.cif
42662	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070731, 4070732, 4070733, 4070734 via cif-deposit CGI script.	4070731.cif