Crystallography Open Database

Information card for entry 1516137

Preview

Coordinates	1516137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H47 Cl O2 P2 Rh
Calculated formula	C49.2 H46.4 Cl O1.8 P2 Rh
SMILES	[Rh]1234(Cl)([P](c5cccc6c5Oc5c([P]1(c1ccccc1)c1ccccc1)cccc5C6(C)C)(c1ccccc1)c1ccccc1)[CH]1=[CH]2C2[CH]3=[CH]4C1C2.O1CCCC1
Title of publication	Rhodium diphosphine complexes: a case study for catalyst activation and deactivation
Authors of publication	Meißner, Antje; Alberico, Elisabetta; Drexler, Hans-Joachim; Baumann, Wolfgang; Heller, Detlef
Journal of publication	Catal. Sci. Technol.
Year of publication	2014
Journal volume	4
Journal issue	10
Pages of publication	3409
a	10.1367 ± 0.0013 Å
b	10.1518 ± 0.0013 Å
c	21.075 ± 0.003 Å
α	93.865 ± 0.005°
β	102.017 ± 0.005°
γ	108.917 ± 0.005°
Cell volume	1985.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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 all reflections	0.0291
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0704
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516137.cif
124651	2014-10-06	cif/ Updating files of 1516136, 1516137 Original log message: Adding full bibliography for 1516136--1516137.cif.	1516137.cif
113911	2014-05-17	cif/ Adding structures of 1516136, 1516137 via cif-deposit CGI script.	1516137.cif