Crystallography Open Database

Information card for entry 1516878

Preview

Coordinates	1516878.cif

Structure parameters

Formula	C19 H20 Cl2 Cu Hg N2 O5
Calculated formula	C19 H20 Cl2 Cu Hg N2 O5
SMILES	[Hg]1(Cl)([O]2[Cu]34[O]1c1c(cccc1OC)C=[N]3CC(C[N]4=Cc1c2c(OC)ccc1)O)Cl
Title of publication	Diversity in supramolecular self-assembly through hydrogen-bonding interactions of non-coordinated aliphatic -OH group in a series of heterodinuclear CuIIM (M = NaI, ZnII, HgII, SmIII, BiIII, PbII and CdII)
Authors of publication	Malay Dolai; Tarun Mistri; Anangamohan Panja; Mahammad Ali
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	399
Pages of publication	95 - 104
a	12.1272 ± 0.0007 Å
b	13.0241 ± 0.0007 Å
c	13.6852 ± 0.0007 Å
α	90°
β	101.187 ± 0.004°
γ	90°
Cell volume	2120.5 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0719
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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.	1516878.cif
119573	2014-07-07	cif/ Adding structures of 1516878 via cif-deposit CGI script.	1516878.cif