Crystallography Open Database

Information card for entry 4064501

Preview

Coordinates	4064501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H76 Cu I O2 P4
Calculated formula	C82 H76 Cu I O2 P4
Title of publication	Syntheses and Crystal Structures of [Hg{C(PPh3)2}2][Hg2I6] and [Cu{C(PPh3)2}2]I and Comparative Theoretical Study of Carbene Complexes [M(NHC)2] with Carbone Complexes [M{C(PH3)2}2] (M = Cu+, Ag+, Au+, Zn2+, Cd2+, Hg2+)
Authors of publication	Petz, Wolfgang; Neumüller, Bernhard; Klein, Susanne; Frenking, Gernot
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	12
Pages of publication	3330
a	11.949 ± 0.001 Å
b	14.736 ± 0.001 Å
c	20.854 ± 0.002 Å
α	75 ± 0.01°
β	78.97 ± 0.01°
γ	82.03 ± 0.01°
Cell volume	3465.9 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.14
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	0.69
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178539 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/45.	4064501.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064501.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064501.cif
32930	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064500, 4064501 via cif-deposit CGI script.	4064501.cif