Crystallography Open Database

Information card for entry 4313643

Preview

Coordinates	4313643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H88 Cl4 Cu2 N22 Na2 Ni4 O36
Calculated formula	C38 H72 Cl4 Cu2 N22 Na2 Ni4 O36
SMILES	C1CC[NH]2CCC[NH2][Ni]342([NH2]1)OC1C(=[O]3)[O]([Na]2([OH2])([OH2])OCl(=O)(=O)=O)[Cu]35([N]=1CCC[N]5=C1O[Ni]56([NH2]CCC[NH]6CCC[NH2]5)([O]=C1[O]32)N=N#[N][Ni]123([NH2]CCC[NH]1CCC[NH2]2)OC1=[N]2CCC[N]5[Cu]2([O]([Na]2([OH2])([OH2])OCl(=O)(=O)=O)C6C=5O[Ni]57([NH2]CCC[NH]5CCC[NH2]7)([O]=6)N=N#[N]4)([O]2C1=[O]3)[OH2])[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=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	8.6572 ± 0.0006 Å
b	13.4414 ± 0.0011 Å
c	16.9526 ± 0.0014 Å
α	85.05 ± 0.01°
β	82.396 ± 0.009°
γ	86.48 ± 0.009°
Cell volume	1945.6 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1072
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1598
Weighted residual factors for all reflections included in the refinement	0.1732
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
288183 (current)	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name.	4313643.cif
179198	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.	4313643.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4313643.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313643.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313643.cif
6712	2011-01-12	../uploads/cif-deposit/cod/cif Adding structures of 4313643 via cif-deposit CGI script.	4313643.cif