Crystallography Open Database

Information card for entry 4321559

Preview

Coordinates	4321559.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cu2(TBAN)(Ph3CCOO)(OTf)](OTf)
Formula	C60.5 H52 Cl Cu2 F6 N4 O8 S2
Calculated formula	C60.5 H51 Cl Cu2 F6 N4 O8 S2
Title of publication	Synthesis and Characterization of Several Dicopper(I) Complexes and a Spin-Delocalized Dicopper(I,II) Mixed-Valence Complex Using a 1,8-Naphthyridine-Based Dinucleating Ligand
Authors of publication	Chuan He; Stephen J. Lippard
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	5225 - 5231
a	22.5642 ± 0.0002 Å
b	22.3852 ± 0.0004 Å
c	23.5102 ± 0.0004 Å
α	90°
β	95.53 ± 0.001°
γ	90°
Cell volume	11819.8 ± 0.3 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1512
Residual factor for significantly intense reflections	0.0743
Weighted residual factors for significantly intense reflections	0.1751
Weighted residual factors for all reflections included in the refinement	0.1982
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	4321559.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321559.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321559.cif
18931	2011-05-06	../uploads/cif-deposit/cod/cif Adding structures of 4321559 via cif-deposit CGI script.	4321559.cif