Crystallography Open Database

Information card for entry 4509948

Preview

Coordinates	4509948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H34 Co2 N10 O18
Calculated formula	C16 H34 Co2 N10 O18
SMILES	c1nc(c2c(n1)[n](c[nH]2)[Co]([OH2])([n]1c2c(c(ncn2)N)[nH]c1)([OH2])([OH2])[OH2])N.O.O.C1(=O)CC(=O)O[Co]2(O1)([OH2])([OH2])OC(=O)CC(=O)O2.O.O
Title of publication	Metallo-Supramolecular Structures by Self-Assembly through Weak Interactions in Mixed Ligand Metal Complexes of Adenine and Malonate
Authors of publication	El Bakkali, H.; Castiñeiras, A.; García-Santos, I.; González-Pérez, J. M.; Niclós-Gutiérrez, J.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	1
Pages of publication	249
a	14.2033 ± 0.0008 Å
b	14.7848 ± 0.0008 Å
c	7.0659 ± 0.0003 Å
α	90°
β	102.643 ± 0.002°
γ	90°
Cell volume	1447.81 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0807
Weighted residual factors for all reflections included in the refinement	0.0875
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179635 (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 4/50/99.	4509948.cif
104145	2014-03-10	cif/ Adding structures of 4509948 via cif-deposit CGI script.	4509948.cif