Crystallography Open Database

Information card for entry 4321696

Preview

Coordinates	4321696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H52 Cu2 Gd N9 O20
Calculated formula	C32 H52 Cu2 Gd N9 O20
SMILES	[Gd]12345([O]6c7c([O]1C)cccc7C=[N]1[Cu]76([N](=C(C(=[N]7O2)C)C)CC1(C)C)[OH2])([O]1[Cu]26([N](=Cc7c1c([O]3C)ccc7)C(C[N]2=C(C(=[N]6O4)C)C)(C)C)[OH2])([O]=N(=O)O5)[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O
Title of publication	Is Ferromagnetism an Intrinsic Property of the CuII/GdIII Couple? 2. Structures and Magnetic Properties of Novel Trinuclear Complexes with μ-Phenolato-μ-oximato (Cu-Ln-Cu) Cores (Ln = La, Ce, Gd)
Authors of publication	Jean-Pierre Costes; Françoise Dahan; Arnaud Dupuis
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	5994 - 6000
a	14.0054 ± 0.0019 Å
b	14.7581 ± 0.0013 Å
c	11.3549 ± 0.0013 Å
α	96.273 ± 0.009°
β	97.648 ± 0.011°
γ	72.946 ± 0.009°
Cell volume	2217.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0295
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0643
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
179319 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/16.	4321696.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.	4321696.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321696.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321696.cif
19461	2011-05-09	../uploads/cif-deposit/cod/cif Adding structures of 4321696 via cif-deposit CGI script.	4321696.cif