Crystallography Open Database

Information card for entry 1508219

Preview

Coordinates	1508219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 Cu N5 Na O5
Calculated formula	C20 H24 Cu N5 Na O5
SMILES	[Na]123([O]([Cu]456)c7c(cccc7C=[N]4CCC[N]5=Cc4c(c(ccc4)[O]1C)[O]26)[O]3C)(N=N#N)[OH]C
Title of publication	Anion mediated diversity in the H-bonded assembly of a series of heteronuclear copper(II)/sodium(I) compounds
Authors of publication	Bhowmika, Prasanta; Janaa, Subrata; Janab, Partha Pratim; Harmsb, Klaus; Chattopadhyay, Shouvik
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	390
Pages of publication	53 - 60
a	7.259 ± 0.0002 Å
b	11.0904 ± 0.0003 Å
c	13.5757 ± 0.0003 Å
α	96.854 ± 0.001°
β	101.099 ± 0.001°
γ	93.095 ± 0.001°
Cell volume	1061.48 ± 0.05 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	0.0749
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	1508219.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508219.cif
62765	2012-07-09	cif/ Adding structures of 1508219 via cif-deposit CGI script.	1508219.cif