Crystallography Open Database

Information card for entry 7111604

Preview

Coordinates	7111604.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H63 B3 Cu2 F13 N7
Calculated formula	C77 H63 B3 Cu2 F13 N7
SMILES	[Cu]([F]B(F)(F)F)([F][Cu]([F]B(F)(F)F)([F]B(F)(F)F)([n]1ccc(cc1)c1ccccc1)([n]1ccc(cc1)c1ccccc1)[n]1ccc(cc1)c1ccccc1)([n]1ccc(cc1)c1ccccc1)([n]1ccc(cc1)c1ccccc1)([n]1ccc(cc1)c1ccccc1)[n]1ccc(cc1)c1ccccc1
Title of publication	Orthogonality of Jahn‒Teller axes in a dinuclear Cu(ii) complex bridged by one F− anion
Authors of publication	Noro, Shin-ichiro; Akutagawa, Tomoyuki; Nakamura, Takayoshi
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	25
Pages of publication	4619 - 4621
a	19.642 ± 0.006 Å
b	17.709 ± 0.004 Å
c	19.883 ± 0.006 Å
α	90°
β	93.98 ± 0.014°
γ	90°
Cell volume	6899 ± 3 Å³
Cell temperature	173.1 K
Ambient diffraction temperature	173.1 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 significantly intense reflections	0.0565
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	0.922
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7111604.cif
96696	2014-01-29	cif/ Adding structures of 7111604 via cif-deposit CGI script.	7111604.cif