Crystallography Open Database

Information card for entry 4102826

Preview

Coordinates	4102826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H60 Cu4 I4 P4
Calculated formula	C60 H60 Cu4 I4 P4
SMILES	C(C=C)[P](c1ccccc1)(c1ccccc1)[Cu]12[I]3[Cu]4([I]5[Cu]3([I]1[Cu]5([I]24)[P](CC=C)(c1ccccc1)c1ccccc1)[P](CC=C)(c1ccccc1)c1ccccc1)[P](CC=C)(c1ccccc1)c1ccccc1
Title of publication	Mechanochromic and Thermochromic Luminescence of a Copper Iodide Cluster
Authors of publication	Sandrine Perruchas; Xavier F. Le Goff; Sébastien Maron; Isabelle Maurin; François Guillen; Alain Garcia; Thierry Gacoin; Jean-Pierre Boilot
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	10967 - 10969
a	15.596 ± 0.001 Å
b	15.596 ± 0.001 Å
c	12.165 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2959 ± 0.4 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0468
Weighted residual factors for all reflections included in the refinement	0.0482
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178774 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/28.	4102826.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102826.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102826.cif
25745	2011-09-14	../uploads/cif-deposit/cod/cif Adding structures of 4102826 via cif-deposit CGI script.	4102826.cif