Crystallography Open Database

Information card for entry 4320816

4320815 << 4320816 >> 4320817

Preview

Coordinates	4320816.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 Cu8 O56
Calculated formula	C24 H16 Cu8 O56
SMILES	C1(=O)CC(=[O][Cu]2(O1)([OH2])(OC(=O)CC(=[O]2)O[Cu]([OH2])([OH2])([OH2])[OH2])[OH2])O[Cu]([OH2])([OH2])([OH2])[OH2].C1(=O)CC(=O)O[Cu]2(O1)([OH2])(OC(=O)CC(=O)O2)[OH2].[Cu]([OH2])([OH2])(OC1CC(=O)O[Cu]2(OC(=O)CC(=O)O2)([O]=1)([OH2])[OH2])([OH2])[OH2].C1(=O)CC(=O)O[Cu]2(O1)([O]=C(CC(=O)O2)O[Cu]([OH2])([OH2])([OH2])[OH2])([OH2])[OH2]
Title of publication	Ferromagnetism in Malonato-Bridged Copper(II) Complexes. Synthesis, Crystal Structures, and Magnetic Properties of {[Cu(H2O)3][Cu(mal)2(H2O)]}n and {[Cu(H2O)4]2[Cu(mal)2(H2O)]}[Cu(mal)2(H2O)2]{[Cu(H2O)4][Cu(mal)2(H2O)2]} (H2mal = malonic Acid)
Authors of publication	Catalina Ruiz-Pérez; Joaquín Sanchiz; María Hernández Molina; Francesc Lloret; Miguel Julve
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	1363 - 1370
a	21.1 ± 0.004 Å
b	21.088 ± 0.004 Å
c	14.007 ± 0.002 Å
α	90°
β	115.93 ± 0.02°
γ	90°
Cell volume	5605 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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.	4320816.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.	4320816.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320816.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320816.cif
18129	2011-04-27	../uploads/cif-deposit/cod/cif Adding structures of 4320816 via cif-deposit CGI script.	4320816.cif