Crystallography Open Database

Information card for entry 4509773

Preview

Coordinates	4509773.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Zn(C12H8N2)2]2 [Zn(C12H8N2)2(H2O)]2 [C42H28S6O24] [H2O]29.87
Formula	C138 H169.74 N16 O55.87 S6 Zn4
Calculated formula	C138 H96 N16 O55.876 S6 Zn4
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	12.1579 ± 0.0004 Å
b	15.4571 ± 0.0005 Å
c	20.2944 ± 0.0007 Å
α	99.64 ± 0.001°
β	94.916 ± 0.001°
γ	90.071 ± 0.001°
Cell volume	3745.7 ± 0.2 Å³
Cell temperature	186 ± 2 K
Ambient diffraction temperature	186 ± 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	0.0794
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1746
Weighted residual factors for all reflections included in the refinement	0.1912
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
179633 (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 4/50/97.	4509773.cif
97486	2014-01-29	cif/ Adding structures of 4509773 via cif-deposit CGI script.	4509773.cif