Crystallography Open Database

Information card for entry 4109998

Preview

Coordinates	4109998.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni(tame)2]1(PES)2
Chemical name	bis(1,1,1-tris(aminomethyl)ethane)nickel(II)di(2-phenylethynesulfonate)
Formula	C26 H39.94 N6 Ni O6 S2
Calculated formula	C26 H39.94 N6 Ni O6 S2
Title of publication	Crystal Engineering of a Permanently Porous Network Sustained Exclusively by Charge-Assisted Hydrogen Bonds
Authors of publication	Sean A. Dalrymple; George K. H. Shimizu
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12114 - 12116
a	13.862 ± 0.005 Å
b	13.862 ± 0.005 Å
c	13.784 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	2293.8 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178845 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99.	4109998.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109998.cif
58777	2012-05-30	cif/ Adding structures of 4109998 via cif-deposit CGI script.	4109998.cif