Crystallography Open Database

Information card for entry 4311945

4311944 << 4311945 >> 4311946

Preview

Coordinates	4311945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H88 Cl2 Cu9 N16 O32
Calculated formula	C36 H68 Cl2 Cu9 N16 O34
SMILES	C[N]1(C)[Cu]2(N=C=O)[O]3[Cu]45([OH2])([OH2])[O]([Cu]6(N=C=O)[N](C)(C)CC(C1)[O]26)[Cu]1([N](C)(C)CC2[O]1[Cu](N=C=O)([N](C2)(C)C)[O]4[Cu]1([N](CC2C[N](C)(C)[Cu]([O]21)([O]5[Cu]1([N](C)(C)CC2[O]1[Cu]3([N](C2)(C)C)N=C=O)N=C=O)N=C=O)(C)C)N=C=O)N=C=O.Cl(=O)(=O)(=O)[O-].O.O.O.O.Cl(=O)(=O)(=O)[O-].O.O.O.O
Title of publication	Syntheses and Magneto-Structural Study of Several Polynuclear Copper(II) Complexes Derived from 1,3-Bis(dimethylamino)-2-propanolato
Authors of publication	M. Salah El Fallah; Albert Escuer; Ramon Vicente; Fatima Badyine; Xavier Solans; Merce Font-Bardia
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	7218 - 7226
a	24.104 ± 0.001 Å
b	13.542 ± 0.001 Å
c	24.355 ± 0.001 Å
α	90°
β	109.98°
γ	90°
Cell volume	7471.4 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0996
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.1506
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179158 (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 4/31/19.	4311945.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.	4311945.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311945.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311945.cif
3447	2010-11-15	../uploads/cif-deposit/cod/cif Adding structures of 4311945 via cif-deposit CGI script.	4311945.cif