Crystallography Open Database

Information card for entry 4117953

Preview

Coordinates	4117953.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1b
Formula	C138 H120 N39 Ni4 O38 P
Calculated formula	C138 H120 N39 Ni4 O38 P
Title of publication	Urea-Functionalized M4L6 Cage Receptors: Anion-Templated Self-Assembly and Selective Guest Exchange in Aqueous Solutions
Authors of publication	Radu Custelcean; Peter V. Bonnesen; Nathan C. Duncan; Xiaohua Zhang; Lori A. Watson; Gary Van Berkel; Whitney B. Parson; Benjamin P. Hay
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8525 - 8534
a	27.5237 ± 0.0012 Å
b	27.5237 ± 0.0012 Å
c	19.5581 ± 0.0018 Å
α	90°
β	90°
γ	120°
Cell volume	12831.3 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.132
Residual factor for significantly intense reflections	0.1131
Weighted residual factors for significantly intense reflections	0.2811
Weighted residual factors for all reflections included in the refinement	0.3016
Goodness-of-fit parameter for all reflections included in the refinement	1.263
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
178950 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117953.cif
75096	2013-03-07	cif/ Adding structures of 4117953 via cif-deposit CGI script.	4117953.cif