Crystallography Open Database

Information card for entry 4327754

Preview

Coordinates	4327754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H63 Cu2 N21 O11
Calculated formula	C75 H63 Cu2 N21 O11
SMILES	c1cccc2c3ccc4c[n]3[Cu]356([n]12)[n]1ccccc1c1ccc(c[n]51)Cn1cc[n+](c1)Cc1ccc2[n]([Cu]57([n]8c(ccc(C[n+]9ccn(C4)c9)c8)c4[n]5cccc4)([n]4c(ccc(C[n+]5ccn(Cc8ccc(c9cccc[n]39)[n]6c8)c5)c4)c3[n]7cccc3)[n]3c2cccc3)c1.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	Anion-Dependent Formation of Helicates versus Mesocates of Triple-Stranded M2L3 (M = Fe2+, Cu2+) Complexes
Authors of publication	Fengjuan Cui; Shaoguang Li; Chuandong Jia; Jennifer S. Mathieson; Leroy Cronin; Xiao-Juan Yang; Biao Wu
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	179 - 187
a	13.563 ± 0.012 Å
b	13.563 ± 0.012 Å
c	42.74 ± 0.04 Å
α	90°
β	90°
γ	120°
Cell volume	6809 ± 11 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.1071
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1528
Weighted residual factors for all reflections included in the refinement	0.1684
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
179380 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/77.	4327754.cif
76676	2013-03-21	cif/ Adding structures of 4327754 via cif-deposit CGI script.	4327754.cif