Crystallography Open Database

Information card for entry 4321421

Preview

Coordinates	4321421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H90 Cu5 N4 O22
Calculated formula	C72 H88 Cu5 N4 O22
SMILES	c1cccc2[C@@]3([O]4[Cu]56[O]7[C@]3(c3cccc[n]3[Cu]7([OH][Cu]3([n]7ccccc7[C@]([O]63)(OCC)[C@]3(c6cccc[n]6[Cu]([OH][Cu]4([n]12)(OC(=O)c1ccccc1)OCC)([O]53)OC(=O)c1ccccc1)OCC)(OC(=O)c1ccccc1)OCC)OC(=O)c1ccccc1)OCC)OCC.CCOCC.CCOCC
Title of publication	Alcoholysis of 2,2'-Pyridil, (2-C5H4N)C(O)C(O)(2-C5H4N), in the Presence of Copper(II): A Family of Planar Pentanuclear Copper(II) Complexes Stabilized by [(2-C5H4N)C(O)(OR)C(O)(OR)(2-C5H4N)]2- and Carboxylate Ligands
Authors of publication	Giannis S. Papaefstathiou; Catherine P. Raptopoulou; Alexandros Tsohos; Aris Terzis; Evangelos G. Bakalbassis; Spyros P. Perlepes
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	4658 - 4662
a	12.488 ± 0.005 Å
b	12.2 ± 0.005 Å
c	15.373 ± 0.006 Å
α	111.29 ± 0.01°
β	92.93 ± 0.01°
γ	114.33 ± 0.01°
Cell volume	1932.1 ± 1.4 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for all reflections	0.1077
Weighted residual factors for significantly intense reflections	0.0966
Goodness-of-fit parameter for all reflections	1.159
Goodness-of-fit parameter for significantly intense reflections	1.221
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
179317 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/14.	4321421.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4321421.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321421.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321421.cif
18791	2011-05-04	../uploads/cif-deposit/cod/cif Adding structures of 4321421 via cif-deposit CGI script.	4321421.cif