Crystallography Open Database

Information card for entry 4509771

Preview

Coordinates	4509771.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cu(C12H8N2)(C3N2H4)2]2 [Cu(C12H8N2)(C3N2H4)(H2O)2]2 [C42H28S6O24] [H2O]13.25
Formula	C108 H118.5 Cu4 N20 O41.25 S6
Calculated formula	C108 H112 Cu4 N20 O41.244 S6
Title of publication	Assembly of Seven Supramolecular Compounds withp-Sulfonatocalix[6]arene
Authors of publication	Liu, Yabing; Liao, Wuping; Bi, Yanfeng; Wang, Xiaofei; Zhang, Hongjie
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	12
Pages of publication	5311
a	12.8498 ± 0.0005 Å
b	13.3198 ± 0.0005 Å
c	17.2996 ± 0.0007 Å
α	82.762 ± 0.001°
β	82.39 ± 0.001°
γ	84.626 ± 0.001°
Cell volume	2902.5 ± 0.2 Å³
Cell temperature	187 ± 2 K
Ambient diffraction temperature	187 ± 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	0.0558
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1081
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
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.	4509771.cif
97484	2014-01-29	cif/ Adding structures of 4509771 via cif-deposit CGI script.	4509771.cif