Crystallography Open Database

Information card for entry 4509947

Preview

Coordinates	4509947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 N10 O12 Zn2
Calculated formula	C16 H22 N10 O12 Zn2
SMILES	c1nc(c2c3[n]1[Zn]145(OC(=O)CC(=O)[O]5[Zn]5([n]6cnc(c7c6[n]1c[nH]7)N)([n]3c[nH]2)([OH2])[O]4C(=O)CC(=O)O5)[OH2])N.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	7.0521 ± 0.0003 Å
b	10.505 ± 0.0003 Å
c	16.0669 ± 0.0006 Å
α	90°
β	90.121 ± 0.002°
γ	90°
Cell volume	1190.27 ± 0.08 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	0.0276
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0511
Weighted residual factors for all reflections included in the refinement	0.0525
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	4509947.cif
104144	2014-03-10	cif/ Adding structures of 4509947 via cif-deposit CGI script.	4509947.cif