Crystallography Open Database

Information card for entry 4501010

Preview

Coordinates	4501010.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 Cu K N3 O11 S
Calculated formula	C11 H14 Cu K N3 O11 S
SMILES	[Cu]12(Oc3c(S(=O)(=O)[O-])cc(N(=O)=O)cc3[N]2=NC(=C(O1)C)C(=O)C)[OH2].[K+].O.O
Title of publication	Heterometallic Copper(II)‒Potassium 3D Coordination Polymers Driven by Multifunctionalized Azo Derivatives of β-Diketones
Authors of publication	Kopylovich, Maximilian N.; Karabach, Yauhen Yu.; Mahmudov, Kamran T.; Haukka, Matti; Kirillov, Alexander M.; Figiel, Paweł J.; Pombeiro, Armando J. L.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	10
Pages of publication	4247
a	12.6476 ± 0.0002 Å
b	6.6691 ± 0.0001 Å
c	20.3388 ± 0.0003 Å
α	90°
β	96.917 ± 0.001°
γ	90°
Cell volume	1703.05 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0391
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
179541 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/10.	4501010.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501010.cif
34725	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501009, 4501010 via cif-deposit CGI script.	4501010.cif