Crystallography Open Database

Information card for entry 4108785

Preview

Coordinates	4108785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H57 Cu2 F6 N4 O4 Sb
Calculated formula	C37 H57 Cu2 F6 N4 O4 Sb
SMILES	[Sb](F)(F)(F)(F)([F-])F.[Cu]123([O]4[Cu]5([O]14)([O]=C(O2)c1ccccc1)[N]12CCCC[C@@H]1[C@H]1C[C@@H](C2)[C@@H]2[N]5(CCCC2)C1)[N]12CCCC[C@@H]1[C@H]1C[C@@H](C2)[C@@H]2[N]3(CCCC2)C1
Title of publication	Formation of a Bridged Butterfly-Type μ-η2:η2-Peroxo Dicopper Core Structure with a Carboxylate Group
Authors of publication	Yasuhiro Funahashi; Tomohide Nishikawa; Yuko Wasada-Tsutsui; Yuji Kajita; Syuhei Yamaguchi; Hidekazu Arii; Tomohiro Ozawa; Koichiro Jitsukawa; Takehiko Tosha; Shun Hirota; Teizo Kitagawa; Hideki Masuda
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	16444 - 16445
a	15.801 ± 0.009 Å
b	15.752 ± 0.009 Å
c	18.259 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	4545 ± 4 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
178833 (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 4/10/87.	4108785.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108785.cif
57155	2012-05-17	cif/ Adding structures of 4108785 via cif-deposit CGI script.	4108785.cif