Crystallography Open Database

Information card for entry 7029535

Preview

Coordinates	7029535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 Cl Cu N2 Na O9.5
Calculated formula	C19 H21 Cl Cu N2 Na O9.5
SMILES	c12c(cccc1C=[N]1CC(C[N]3=Cc4c(c(ccc4)OC)O[Cu]13O2)O)OC.[O-]Cl(=O)(=O)=O.O.[Na+]
Title of publication	A mixed valent heterometallic Cu(II)/Na(I) coordination polymer with sodium-phenyl bonds.
Authors of publication	Datta, Amitabha; Das, Kuheli; Massera, Chiara; Clegg, Jack K.; Sinha, Chittaranjan; Huang, Jui-Hsien; Garribba, Eugenio
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	14
Pages of publication	5558 - 5563
a	9.7605 ± 0.0002 Å
b	17.0778 ± 0.0003 Å
c	12.4657 ± 0.0003 Å
α	90°
β	94.379 ± 0.002°
γ	90°
Cell volume	2071.82 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
183806 (current)	2016-06-20	cif/4-7: Fixing some wrong Z values.	7029535.cif
180001	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/95.	7029535.cif
108343	2014-03-30	cif/ Adding structures of 7029535 via cif-deposit CGI script.	7029535.cif