Crystallography Open Database

Information card for entry 4317524

Preview

Coordinates	4317524.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H60 Cu N P2 Te7
Calculated formula	C56 H60 Cu N P2 Te7
SMILES	[Cu]12[Te][Te][Te][Te]1[Te][Te][Te]2.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[N+](CC)(CC)(CC)CC
Title of publication	Synthesis, Structure, and Theoretical Study of the Nonclassical [CuTe7]3- Anion
Authors of publication	Perumal Sekar; Frederick P. Arnold; James A. Ibers
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	577 - 581
a	8.9507 ± 0.0018 Å
b	14.714 ± 0.003 Å
c	23.277 ± 0.005 Å
α	86.32 ± 0.03°
β	80.17 ± 0.03°
γ	75.63 ± 0.03°
Cell volume	2925.3 ± 1.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0736
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
179255 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/75.	4317524.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317524.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317524.cif
12280	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4317524 via cif-deposit CGI script.	4317524.cif