Crystallography Open Database

Information card for entry 4332359

Preview

Coordinates	4332359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H45 Cl3 Cu N8 O17
Calculated formula	C28 H41 Cl3 Cu N8 O17
SMILES	[OH2][Cu]123[n]4c5cccc4c4[n]2cc(cc4)CNCCC[NH2+]CCN(C(=O)O3)CC[NH2+]CCCNCc2c[n]1c5cc2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
Title of publication	CO2Fixation by Cu2+and Zn2+Complexes of a Terpyridinophane Aza Receptor. Crystal Structures of Cu2+Complexes, pH-Metric, Spectroscopic, and Electrochemical Studies
Authors of publication	Verdejo, Begoña; Aguilar, Juan; García-España, Enrique; Gaviña, Pablo; Latorre, Julio; Soriano, Conxa; Llinares, José M.; Doménech, Antonio
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	9
Pages of publication	3803 - 3815
a	17.972 ± 0.0008 Å
b	8.4 ± 0.0003 Å
c	28.315 ± 0.0012 Å
α	90°
β	113.307 ± 0.0016°
γ	90°
Cell volume	3925.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1322
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for significantly intense reflections	0.1922
Weighted residual factors for all reflections included in the refinement	0.2171
Goodness-of-fit parameter for all reflections included in the refinement	1.347
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179426 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/23.	4332359.cif
98262	2014-01-29	cif/ Adding structures of 4332359 via cif-deposit CGI script.	4332359.cif