Crystallography Open Database

Information card for entry 4108284

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Coordinates	4108284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H50 Cl Ir O S
Calculated formula	C38 H40 Cl Ir O S
Title of publication	Reversible Heterolysis of H2 Mediated by an M-S(Thiolate) Bond (M = Ir, Rh): A Mechanistic Implication for [NiFe] Hydrogenase
Authors of publication	Yasuhiro Ohki; Mayumi Sakamoto; Kazuyuki Tatsumi
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	11610 - 11611
a	11.3879 ± 0.0007 Å
b	11.6326 ± 0.0007 Å
c	13.4661 ± 0.0005 Å
α	84.178 ± 0.009°
β	84.793 ± 0.008°
γ	78.075 ± 0.009°
Cell volume	1731.9 ± 0.17 Å³
Cell temperature	173.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for all reflections included in the refinement	0.0523
Goodness-of-fit parameter for all reflections included in the refinement	1.148
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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