Crystallography Open Database

Information card for entry 4504774

Preview

Coordinates	4504774.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H24 Cu N2 O11 S2
Calculated formula	C14 H12 Cu N2 O11 S2
Title of publication	Supramolecular Aggregation of Hexameric Water Clusters into a 2D Water Polymer Containing (H2O)18Holes
Authors of publication	Carballo, Rosa; Covelo, Berta; Fernández-Hermida, Nuria; García-Martínez, Emilia; Lago, Ana B.; Vázquez, Miguel; Vázquez-López, Ezequiel M.
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	3
Pages of publication	629
a	10.676 ± 0.003 Å
b	10.22 ± 0.003 Å
c	21.095 ± 0.005 Å
α	90°
β	100.699 ± 0.006°
γ	90°
Cell volume	2261.6 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2622
Residual factor for significantly intense reflections	0.0704
Weighted residual factors for significantly intense reflections	0.1492
Weighted residual factors for all reflections included in the refinement	0.1947
Goodness-of-fit parameter for all reflections included in the refinement	0.832
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
179582 (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 4/50/47.	4504774.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504774.cif
47522	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504774 via cif-deposit CGI script.	4504774.cif