Crystallography Open Database

Information card for entry 7217891

Preview

Coordinates	7217891.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(bis(3,5-dimethylpyrazol-1-methanol-N,O) -methanol- copper(ii)) (tetrachloridecadmium(ii))
Chemical name	[bis(3,5-dimethylpyrazol-1-methanol-N,O) -methanol-copper(II)] [tetrachloridecadmium(II)]
Formula	C13 H24 Cd Cl4 Cu N4 O3
Calculated formula	C13 H24 Cd Cl4 Cu N4 O3
SMILES	[Cd](Cl)(Cl)([Cl-])[Cl-].[Cu]12([OH]Cn3[n]1c(cc3C)C)([OH]Cn1[n]2c(cc1C)C)[OH]C
Title of publication	An efficient process to directly convert 1-hydroxymethyl-3,5-dimethylpyrazole to Cd(II) complexes via C-N bond creation: cytotoxicity and factors controlling the structures
Authors of publication	Masternak, Joanna; Barszcz, Barbara; Sawka-Dobrowolska, Wanda; Wietrzyk, Joanna; Jezierska, Julia; Milczarek, Magalena
Journal of publication	RSC Adv.
Year of publication	2014
a	8.211 ± 0.002 Å
b	8.477 ± 0.002 Å
c	17.26 ± 0.003 Å
α	102.75 ± 0.03°
β	99.29 ± 0.03°
γ	95.85 ± 0.03°
Cell volume	1144.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.0495
Weighted residual factors for all reflections included in the refinement	0.0562
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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
180509 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/78.	7217891.cif
122744	2014-09-04	cif/ Adding structures of 7217889, 7217890, 7217891 via cif-deposit CGI script.	7217891.cif