Crystallography Open Database

Information card for entry 4080073

Preview

Coordinates	4080073.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H62 Cl Ir P2 Si
Calculated formula	C41 H62 Cl Ir P2 Si
SMILES	c12c(cccc1c1c(cc(cc1C[Si]2(Cl)[Ir]1[P](C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)C)C)c1c(cc(cc1C)C)C
Title of publication	Multiple Si‒H Bond Activations bytBu2PCH2CH2PtBu2andtBu2PCH2PtBu2Di(phosphine) Complexes of Rhodium and Iridium
Authors of publication	Fasulo, Meg E.; Calimano, Elisa; Buchanan, J. Matthew; Tilley, T. Don
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	4
Pages of publication	1016
a	14.427 ± 0.005 Å
b	16.079 ± 0.005 Å
c	18.585 ± 0.005 Å
α	90 ± 0.005°
β	103.041 ± 0.005°
γ	90 ± 0.005°
Cell volume	4200 ± 2 Å³
Cell temperature	138 ± 2 K
Ambient diffraction temperature	138 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.125
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.1743
Weighted residual factors for all reflections included in the refinement	0.1945
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178689 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/00.	4080073.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4080073.cif
74399	2013-02-27	cif/ Adding structures of 4080068, 4080069, 4080070, 4080071, 4080072, 4080073 via cif-deposit CGI script.	4080073.cif