Crystallography Open Database

Information card for entry 1508218

Preview

Coordinates	1508218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 Cu N3 Na O8
Calculated formula	C19 H22 Cu N3 Na O8
SMILES	c12c3cccc1C=[N]1CCC[N]4=Cc5c6c(ccc5)[O](C)[Na]578(ON(=[O]7)=[O]8)([O]2[Cu]14[O]65)([O]3C)[OH2]
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	7.0672 ± 0.001 Å
b	24.537 ± 0.002 Å
c	12.0489 ± 0.0017 Å
α	90°
β	98.579 ± 0.017°
γ	90°
Cell volume	2066 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0675
Goodness-of-fit parameter for all reflections included in the refinement	0.912
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.	1508218.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508218.cif
62764	2012-07-09	cif/ Adding structures of 1508218 via cif-deposit CGI script.	1508218.cif