Crystallography Open Database

Information card for entry 7053286

Preview

Coordinates	7053286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H18 Mg N4 O12 S2
Calculated formula	C6 H18 Mg N4 O12 S2
SMILES	c1(cn[nH]c1)S(=O)(=O)[O-].[OH2][Mg]([OH2])([OH2])([OH2])([OH2])[OH2].c1c(cn[nH]1)S(=O)(=O)[O-]
Title of publication	Cation effect on the inorganic‒organic layered structure of pyrazole-4-sulfonate networks and inhibitory effects on copper corrosion
Authors of publication	Fernando, Isurika R.; Daskalakis, Nikos; Demadis, Konstantinos D.; Mezei, Gellert
Journal of publication	New Journal of Chemistry
Year of publication	2010
Journal volume	34
Journal issue	2
Pages of publication	221
a	7.0543 ± 0.0007 Å
b	7.7307 ± 0.0008 Å
c	8.6389 ± 0.0009 Å
α	72.572 ± 0.002°
β	74.37 ± 0.002°
γ	76.045 ± 0.002°
Cell volume	426.22 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0364
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
180086 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/32.	7053286.cif
92973	2014-01-12	cif/ Adding structures of 7053284, 7053285, 7053286, 7053287, 7053288 via cif-deposit CGI script.	7053286.cif