Crystallography Open Database

Information card for entry 4347169

Preview

Coordinates	4347169.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(mu2-alpha,alpha'-bis((5,7-Dimethyl-1,4,8,11-tetra-azacyclotetradecan-6-yl) -o-xylene))-di-nickel(ii) cyanate clathrate dicyanate perchlorate 2.5 hydrate
Formula	C35 H67 Cl N11 Ni2 O9.5
Calculated formula	C35 H62 Cl N11 Ni2 O9.5
Title of publication	Anion Binding by Dimetallic Nickel(II) and Nickel(III) Complexes of a Face-to-Face Bicyclam: Looking for a Bimacrocyclic Effect.
Authors of publication	Boiocchi, Massimo; Fabbrizzi, Luigi; Fusco, Nadia; Invernici, Michele; Licchelli, Maurizio; Poggi, Antonio
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	6
Pages of publication	2946 - 2959
a	9.5464 ± 0.0005 Å
b	25.5845 ± 0.0012 Å
c	18.1421 ± 0.0009 Å
α	90°
β	90.9118 ± 0.0009°
γ	90°
Cell volume	4430.5 ± 0.4 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	0.0722
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.1483
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
232198 (current)	2019-11-23	cif/ Adding structures of 4347169 via cif-deposit CGI script.	4347169.cif