Crystallography Open Database

Information card for entry 4328641

Preview

Coordinates	4328641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H36 Co F12 N8 O10 P2
Calculated formula	C26 H36 Co F12 N8 O10 P2
SMILES	c1(cccc[nH+]1)N.c1(N)[nH+]cccc1.[P](F)(F)(F)(F)(F)[F-].[Co]12(OC(=O)CC(=O)O1)(OC(=O)CC(=O)O2)([OH2])[OH2].c1(cccc[nH+]1)N.c1(N)[nH+]cccc1.[P](F)(F)(F)(F)(F)[F-]
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	7.1433 ± 0.0005 Å
b	11.7421 ± 0.0009 Å
c	11.8894 ± 0.0009 Å
α	84.313 ± 0.001°
β	84.263 ± 0.001°
γ	72.319 ± 0.001°
Cell volume	942.9 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4328641.cif
77635	2013-03-29	cif/ Adding structures of 4328641 via cif-deposit CGI script.	4328641.cif