Crystallography Open Database

Information card for entry 4508106

Preview

Coordinates	4508106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Mg O16
Calculated formula	C18 H18 Mg O16
SMILES	c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O[Mg]([OH2])(OC(c1cc(cc(c1)C(=O)O)C(=O)O)=O)([OH2])([OH2])[OH2]
Title of publication	Control of the Crystallization Process and Structure Dimensionality of Mg‒Benzene‒1,3,5-Tricarboxylates by Tuning Solvent Composition
Authors of publication	Mazaj, Matjaž; Birsa Čelič, Tadeja; Mali, Gregor; Rangus, Mojca; Kaučič, Venčeslav; Zabukovec Logar, Nataša
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	8
Pages of publication	3825
a	5.1286 ± 0.0001 Å
b	12.9832 ± 0.0004 Å
c	15.1717 ± 0.0004 Å
α	90°
β	97.17 ± 0.05°
γ	90°
Cell volume	1002.32 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0569
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4508106.cif
87813	2013-08-27	cif/ Adding structures of 4508106 via cif-deposit CGI script.	4508106.cif