Crystallography Open Database

Information card for entry 1508396

Preview

Coordinates	1508396.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[μ-2,2'-(2,8-Dimethyl-4,7,10,12-tetrahydrodi-imidazo[4,5-<i>c</i>:4',5'- <i>h</i>][1,6]diazecine-5,11(1<i>H</i>,6<i>H</i>)-diyl)bis(<i>N</i>,<i>N</i>- dimethylethanamine)]-tetra-aqua-di-copper(ii) tetrakis(tetrafluoridoborate)
Formula	C20 H44 B4 Cu2 F16 N8 O4
Calculated formula	C20 H44 B4 Cu2 F16 N8 O4
Title of publication	Fluoride Ion as Ligand and Hydrogen Bond Acceptor: Crystal Structures of Two Dinuclear CuII Complexes Built on a Diazecine Template
Authors of publication	Olguin, Juan; Bernes, Sylvain; Gasque, Laura
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	3
Pages of publication	1357 - 1365
a	9.455 ± 0.002 Å
b	12.0445 ± 0.0017 Å
c	16.493 ± 0.002 Å
α	87.469 ± 0.01°
β	83.061 ± 0.014°
γ	75.465 ± 0.014°
Cell volume	1804.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0753
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.173
Weighted residual factors for all reflections included in the refinement	0.1812
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508396.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508396.cif
68968	2012-11-28	cif/ Adding structures of 1508396, 1508397 via cif-deposit CGI script.	1508396.cif