Crystallography Open Database

Information card for entry 4504076

Preview

Coordinates	4504076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H26 O14 Pb S2
Calculated formula	C12 H26 O14 Pb S2
SMILES	C1C[O]2CC[O]3CC[O]4CC[O](CCOCCO1)[Pb]234(OS(=O)(=O)O)OS(=O)(=O)O
Title of publication	Solution and Solid-State Preparation of 18-Crown-6 and 15-Crown-5 Adducts of Hydrogen Sulfate Salts and an Investigation of the Reversible Dehydration Processes
Authors of publication	Braga, Dario; Gandolfi, Massimo; Lusi, Matteo; Polito, Marco; Rubini, Katia; Grepioni, Fabrizia
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	5
Pages of publication	919
a	10.336 ± 0.005 Å
b	10.418 ± 0.006 Å
c	10.648 ± 0.003 Å
α	76.58 ± 0.04°
β	77.71 ± 0.03°
γ	76.96 ± 0.04°
Cell volume	1070.8 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
179575 (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 4/50/40.	4504076.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504076.cif
44909	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504076 via cif-deposit CGI script.	4504076.cif