Crystallography Open Database

Information card for entry 4328640

Preview

Coordinates	4328640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H36 Cl2 Co N8 O18
Calculated formula	C26 H36 Cl2 Co N8 O18
SMILES	c1(cccc[nH+]1)N.c1(N)[nH+]cccc1.[O-]Cl(=O)(=O)=O.[Co]12(OC(=O)CC(=O)O1)(OC(=O)CC(=O)O2)([OH2])[OH2].c1(cccc[nH+]1)N.c1(N)[nH+]cccc1.[O-]Cl(=O)(=O)=O
Title of publication	Anion Induced Formation of Supramolecular Associations Involving Lone pair-π and Anion-π Interactions in Co(II) Malonate Complexes: Experimental Observations, Hirshfeld Surface Analyses and DFT Studies
Authors of publication	Prankrishna Manna; Saikat Kumar Seth; Amrita Das; Joanna Hemming; Richard Prendergast; Madeleine Helliwell; Somnath Ray Choudhury; Antonio Frontera; Subrata Mukhopadhyay
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	3557 - 3571
a	7.1122 ± 0.0007 Å
b	11.2696 ± 0.001 Å
c	11.7951 ± 0.0011 Å
α	86.908 ± 0.002°
β	84.168 ± 0.002°
γ	72.44 ± 0.002°
Cell volume	896.41 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0363
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4328640.cif
77634	2013-03-29	cif/ Adding structures of 4328640 via cif-deposit CGI script.	4328640.cif