Crystallography Open Database

Information card for entry 7015048

Preview

Coordinates	7015048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H95 Cu12 N33 O53
Calculated formula	C60 H66 Cu12 N33 O48
SMILES	[Cu]12([O]=C3C(=[N]4[Cu]5(O[N]6[Cu]78(O[N]9[Cu](O4)([O]57)(ON(=[O]8)=O)[N]4[N]5[Cu]([O]=C4C=9C)(ON(=O)=O)([OH]C)[n]4ccccc4C=5)[N]4[N]5[Cu]([O]=C4C=6C)(ON(=O)=O)(ON(=O)=O)[n]4ccccc4C=5)([OH]C)[N]3[N]2=Cc2[n]1cccc2)C)(ON(=O)=O)[OH]C.[Cu]12([O]=C3C(=[N]4[Cu]5(O[N]6[Cu]7(O[N]8[Cu](O4)([O]57)[N]4[N]5[Cu]([O]=C4C=8C)(ON(=O)=O)([OH2])[n]4ccccc4C=5)([OH]C)[N]4[N]5[Cu]([O]=C4C=6C)(ON(=O)=O)([OH]C)[n]4ccccc4C=5)(ON(=O)=O)[N]3[N]2=Cc2[n]1cccc2)C)(ON(=O)=O)[OH]C
Title of publication	Spin frustration in a Cu(II)3 triangle frustrated?
Authors of publication	Anwar, Muhammad U.; Thompson, Laurence K.; Dawe, Louise N.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	7
Pages of publication	1437 - 1440
a	16.1537 ± 0.0017 Å
b	16.697 ± 0.0012 Å
c	23.612 ± 0.002 Å
α	70.172 ± 0.01°
β	82.242 ± 0.012°
γ	67.126 ± 0.009°
Cell volume	5519.9 ± 1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.12
Residual factor for significantly intense reflections	0.1087
Weighted residual factors for significantly intense reflections	0.3281
Weighted residual factors for all reflections included in the refinement	0.3498
Goodness-of-fit parameter for all reflections included in the refinement	1.413
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179854 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/50.	7015048.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7015048.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7015048.cif
14918	2011-03-11	../uploads/cif-deposit/cod/cif Adding structures of 7015048 via cif-deposit CGI script.	7015048.cif