Crystallography Open Database

Information card for entry 4115679

Preview

Coordinates	4115679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H74 Ir2 O2 P4 S2
Calculated formula	C78 H74 Ir2 O2 P4 S2
Title of publication	Heterolytic and Homolytic Activation of Dihydrogen at an Unusual Iridium (II) Sulfide
Authors of publication	Rachel C. Linck; Robert J. Pafford; Thomas B. Rauchfuss
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	8856 - 8857
a	23.3048 ± 0.0013 Å
b	13.1143 ± 0.0007 Å
c	24.1374 ± 0.0013 Å
α	90°
β	114.435 ± 0.001°
γ	90°
Cell volume	6716.3 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	0.822
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178927 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/56.	4115679.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115679.cif
69400	2012-12-14	cif/ Adding structures of 4115679 via cif-deposit CGI script.	4115679.cif