Crystallography Open Database

Information card for entry 4322313

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Coordinates	4322313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 Cu2 N6 O8 S2
Calculated formula	C28 H16 Cu2 N6 O7.98 S2
Title of publication	Ferro- and Antiferromagnetic Coupling through 1,n-Dithiosquarate Bridges (n= 2, 3) in Copper(II) Dimers. Syntheses, Crystal Structures, and Magnetic Properties of [Cu2(bpca)2(1,2-dtsq)(H2O)].2H2O and [Cu2(bpca)2(1,3-dtsq)].2H2O
Authors of publication	Isabel Castro; María Luisa Calatayud; Jorunn Sletten; Francesc Lloret; Juan Cano; Miguel Julve; Gunther Seitz; Klaus Mann
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	4680 - 4687
a	7.656 ± 0.002 Å
b	9.351 ± 0.003 Å
c	11.587 ± 0.002 Å
α	109.02 ± 0.02°
β	97.4 ± 0.02°
γ	110.27 ± 0.02°
Cell volume	707.8 ± 0.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.1271
Residual factor for significantly intense reflections	0.09
Weighted residual factors for significantly intense reflections	0.2133
Weighted residual factors for all reflections included in the refinement	0.2381
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
179326 (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 4/32/23.	4322313.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322313.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322313.cif
20584	2011-06-12	../uploads/cif-deposit/cod/cif Adding structures of 4322313 via cif-deposit CGI script.	4322313.cif