Crystallography Open Database

Information card for entry 7022107

Preview

Coordinates	7022107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H43 Cu4 N4 O11.5
Calculated formula	C37 H28 Cu4 N4 O11.5
SMILES	[Cu]123[N]4=Cc5c6[O]2[Cu]27([Cu]89([O]3c3c(C=[N]1CCC4)cccc3O8)Oc1cccc3C=[N]4[Cu]8([N](=Cc%10c(c(ccc%10)O7)[O]28)CCC4)[O]9c13)Oc6ccc5.CO.CO.CO
Title of publication	Syntheses, structure, and magnetic properties of heteronuclear Cu(II)4Fe(III)4 cluster and Cu(II)8 bimetallacycles.
Authors of publication	Hu, Kong-Qiu; Wu, Shu-Qi; An, Guang-Yu; Cui, Ai-Li; Kou, Hui-Zhong
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	4
Pages of publication	1102 - 1108
a	18.3819 ± 0.001 Å
b	43.1954 ± 0.0019 Å
c	9.8247 ± 0.0005 Å
α	90°
β	90.251 ± 0.002°
γ	90°
Cell volume	7800.9 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.187
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.1947
Weighted residual factors for all reflections included in the refinement	0.2438
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
179926 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/21.	7022107.cif
120738	2014-07-24	cif/7 Fixing Z values and formulae	7022107.cif
89978	2013-11-17	cif/ Adding structures of 7022105, 7022106, 7022107 via cif-deposit CGI script.	7022107.cif