Crystallography Open Database

Information card for entry 4108287

Preview

Coordinates	4108287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H61 B F24 Ir P S
Calculated formula	C69 H52 B F23.88 Ir P S
SMILES	[Ir]1234(Sc5c(cccc5c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)([P](C)(C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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	19.474 ± 0.003 Å
b	18.11 ± 0.003 Å
c	19.662 ± 0.003 Å
α	90°
β	93.912 ± 0.002°
γ	90°
Cell volume	6918.1 ± 1.9 Å³
Cell temperature	173.1 K
Number of distinct elements	7
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	0.0412
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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