Crystallography Open Database

Information card for entry 4334976

Preview

Coordinates	4334976.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H51 Cl2 O2.5 Os P2 S
Calculated formula	C31 H51 Cl2 O2.5 Os P2 S
SMILES	[Os]12(Cl)(Cl)([P](c3c4[O]2c2c(C(c4ccc3)(C)C)cccc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[S](=O)(C)C.O(CC)CC
Title of publication	POP-Pincer Osmium-Polyhydrides: Head-to-Head (Z)-Dimerization of Terminal Alkynes
Authors of publication	Joaquín Alós; Tamara Bolaño; Miguel A. Esteruelas; Montserrat Oliván; Enrique Oñate; Marta Valencia
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6199 - 6213
a	18.775 ± 0.002 Å
b	13.0623 ± 0.0018 Å
c	27.771 ± 0.004 Å
α	90°
β	94.263 ± 0.005°
γ	90°
Cell volume	6791.8 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0864
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 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.	4334976.cif
100862	2014-02-07	cif/ Adding structures of 4334976 via cif-deposit CGI script.	4334976.cif