Crystallography Open Database

Information card for entry 4319818

4319817 << 4319818 >> 4319819

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Structure parameters

Formula	C21 H48 Cl2 Cu3 N6 O17
Calculated formula	C21 H48 Cl2 Cu3 N6 O17
SMILES	[Cu]12([O]=C3C(O1)=[N]1[Cu]4(O3)([O]=C3C(O[Cu]5(O3)([N](CC[N]5(C)C)(C)C)[OH2])=[N]4CC(C1)(C)C)[OH2])([N](CC[N]2(C)C)(C)C)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Synthesis, Characterization, and Magnetic Properties of Self-assembled Compounds Based on Discrete Homotrinuclear Complexes of Cu(II)
Authors of publication	Javier Tercero; Carmen Diaz; Mohamed Salah El Fallah; Joan Ribas; Xavier Solans; Miguel Angel Maestro; José Mahía
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3077 - 3083
a	16.7555 ± 0.0007 Å
b	13.5173 ± 0.0005 Å
c	17.124 ± 0.0007 Å
α	90°
β	104.984 ± 0.001°
γ	90°
Cell volume	3746.5 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1013
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1691
Weighted residual factors for all reflections included in the refinement	0.1951
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4319818.cif
179278	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 4/31/98.	4319818.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319818.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319818.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' ) &	4319818.cif
16623	2011-03-25	../uploads/cif-deposit/cod/cif Adding structures of 4319818 via cif-deposit CGI script.	4319818.cif