Crystallography Open Database

Information card for entry 7054639

Preview

Coordinates	7054639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H34 Cu N4 O18 S2
Calculated formula	C14 H34 Cu N4 O18 S2
SMILES	c1[nH]c2c(cccc2)[nH+]1.[O-]S(=O)(=O)[O-].[Cu]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.c1[nH]c2c(cccc2)[nH+]1.O=S(=O)([O-])[O-].O.O
Title of publication	Inorganic layered structures in hybrid double sulfates: related phases and thermal reactivity
Authors of publication	Kammoun, Omar; Rekik, Walid; Naïli, Houcine; Bataille, Thierry
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	4
Pages of publication	2682
a	6.8292 ± 0.0001 Å
b	8.1314 ± 0.0002 Å
c	12.3445 ± 0.0003 Å
α	85.429 ± 0.001°
β	81.437 ± 0.001°
γ	85.436 ± 0.001°
Cell volume	674.11 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0537
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	7054639.cif
135071	2015-04-06	cif/ Updating files of 7054638, 7054639, 7054640, 7054641 Original log message: Adding full bibliography for 7054638--7054641.cif.	7054639.cif
130158	2015-01-28	cif/ Adding structures of 7054638, 7054639, 7054640, 7054641 via cif-deposit CGI script.	7054639.cif