Crystallography Open Database

Information card for entry 1507926

Preview

Coordinates	1507926.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H58 Cu2 F12 N6 O19 S4
Calculated formula	C56 H56 Cu2 F12 N6 O19 S4
SMILES	[Cu]12([OH2])[N](Cc3[n]1cccc3)(Cc1[n]2cccc1)Cc1cc2ccccc2c2Cc3c4ccccc4cc(c3OCCOc12)C[N]12[Cu]([OH2])([OH2])([n]3c(C1)cccc3)[n]1c(C2)cccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O=C(C)C.C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Binuclear copper(II) complexes 1: Synthesis, characterization and evaluation of a new complex in phosphatase-like activity
Authors of publication	Schickea, Olivier; Faurea, Bruno; Giorgib, Michel; Simaana, A. Jalila; Reglier, Marius
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	391
Pages of publication	189 - 194
a	18.3967 ± 0.0001 Å
b	13.868 ± 0.0001 Å
c	26.5326 ± 0.0002 Å
α	90°
β	98.194 ± 0.0004°
γ	90°
Cell volume	6700.04 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0782
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1712
Weighted residual factors for all reflections included in the refinement	0.1815
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507926.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507926.cif
62472	2012-07-09	cif/ Adding structures of 1507926 via cif-deposit CGI script.	1507926.cif