Crystallography Open Database

Information card for entry 7210391

Preview

Coordinates	7210391.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cu5(L1)4(MeOH)4](ClO4)2
Formula	C40 H56 Cl2 Cu5 N8 O20
Calculated formula	C40 H56 Cl2 Cu5 N8 O20
SMILES	C[N]1([Cu]23[N]4[O]5[Cu]67[O]3[N]3=C(O2)c2c([N](C)(C)[Cu]83(OC3c9c(cccc9)[N](C)(C)[Cu]9([N]=3[O]68)OC3=[N]([O]79)[Cu]5([N](C)(C)c5ccccc35)(OC=4c3c1cccc3)[OH]C)[OH]C)cccc2)C.[O-]Cl(=O)(=O)=O.CO.[O-]Cl(=O)(=O)=O.CO
Title of publication	Progressive decoration of pentanuclear Cu(ii) 12-metallacrown-4 nodes towards targeted 1- and 2D extended networks
Authors of publication	McDonald, Cecelia; Whyte, Teresa; Taylor, Stephanie M.; Sanz, Sergio; Brechin, Euan K.; Gaynor, Declan; Jones, Leigh F.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	34
Pages of publication	6672
a	17.9896 ± 0.0007 Å
b	12.2939 ± 0.0004 Å
c	23.8922 ± 0.0009 Å
α	90°
β	107.805 ± 0.004°
γ	90°
Cell volume	5031 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
180434 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/03.	7210391.cif
87613	2013-08-27	cif/ Adding structures of 7210391, 7210392, 7210393, 7210394, 7210395, 7210396, 7210397 via cif-deposit CGI script.	7210391.cif