Crystallography Open Database

Information card for entry 4313642

Preview

Coordinates	4313642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H40 Cl2 Cu N8 Ni2 O17
Calculated formula	C22 H38 Cl2 Cu N8 Ni2 O17
SMILES	[Cu]123([O]=C4C(O[Ni]56(O4)([NH2]CCC[NH]5CCC[NH2]6)[OH2])=[N]2c2ccccc2[N]3=C2C(O1)=[O][Ni]13(O2)([NH2]CCC[NH]1CCC[NH2]3)[OH2])[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Oxamato-Bridged Trinuclear NiIICuIINiII Complexes: A New (NiIICuIINiII)2 Hexanuclear Complex and Supramolecular Structures. Characterization and Magnetic Properties
Authors of publication	Javier Tercero; Carmen Diaz; Joan Ribas; Miguel Maestro; José Mahía; Helen Stoeckli-Evans
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	3366 - 3373
a	9.9641 ± 0.0001 Å
b	12.8338 ± 0.0001 Å
c	28.1215 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3596.1 ± 0.07 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1188
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.1594
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
179198 (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 4/31/36.	4313642.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313642.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313642.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4313642.cif
6711	2011-01-12	../uploads/cif-deposit/cod/cif Adding structures of 4313642 via cif-deposit CGI script.	4313642.cif