Crystallography Open Database

Information card for entry 4071546

Preview

Coordinates	4071546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50.5 H54 B Cl Ru
Calculated formula	C50.5 H40 B Cl Ru
Title of publication	Reactions of Cp*RuCl(COD) with Alkynes: Isolation of Dinuclear Metallacyclopentatriene Complexes
Authors of publication	Zhang, Li; Sung, Herman Ho-Yung; Williams, Ian Duncan; Lin, Zhenyang; Jia, Guochen
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	19
Pages of publication	5122
a	11.9964 ± 0.0003 Å
b	17.8392 ± 0.0004 Å
c	19.5444 ± 0.0005 Å
α	96.154 ± 0.002°
β	101.26 ± 0.002°
γ	94.707 ± 0.002°
Cell volume	4055.66 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1175
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4071546.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4071546.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071546.cif
43909	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071546, 4071547, 4071548 via cif-deposit CGI script.	4071546.cif