Crystallography Open Database

Information card for entry 4064500

Preview

Coordinates	4064500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H72 Hg3 I6 O1.5 P4
Calculated formula	C80 H72 Hg3 I6 O1.5 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	15.229 ± 0.001 Å
b	17.046 ± 0.001 Å
c	17.138 ± 0.001 Å
α	80.71 ± 0.01°
β	81.86 ± 0.01°
γ	65.41 ± 0.01°
Cell volume	3978.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0695
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0385
Weighted residual factors for all reflections included in the refinement	0.0424
Goodness-of-fit parameter for all reflections included in the refinement	0.605
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.	4064500.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064500.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064500.cif
32930	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064500, 4064501 via cif-deposit CGI script.	4064500.cif