Crystallography Open Database

Information card for entry 1512896

Preview

Coordinates	1512896.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dodekachloridotetrakis(4-(1H-pyrazol-1-yl)-2-(pyridin-2-yl)-6- methylpyrimidine)heptacopper(2+) hexachloridodicuprate(2-)
Formula	C52 H44 Cl18 Cu9 N20
Calculated formula	C52 H44 Cl18 Cu9 N20
Title of publication	Mono-, di-, tetra- and heptanuclear copper(II) complexes with 4-(3,5-di-R-1H-pyrazol-1-yl)-6-methyl-2-(pyridin-2-yl)pyrimidines (R = H, Me): Syntheses, crystal structures and electrospray ionization mass spectrometry
Authors of publication	Mark B. Bushuev; Yuri V. Gatilov; Elena B. Nikolaenkova; Vladimir G. Vasiliev; Viktor P. Krivopalov
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	395
Pages of publication	95 - 103
a	9.743 ± 0.005 Å
b	13.755 ± 0.006 Å
c	15.437 ± 0.008 Å
α	65.086 ± 0.011°
β	82.287 ± 0.011°
γ	87.008 ± 0.015°
Cell volume	1859.3 ± 1.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
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.	1512896.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512896.cif
91057	2013-12-03	cif/ Adding structures of 1512896 via cif-deposit CGI script.	1512896.cif