Crystallography Open Database

Information card for entry 4330531

Preview

Coordinates	4330531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H60 Cu4 N4 O12
Calculated formula	C60 H60 Cu4 N4 O12
SMILES	c12O[Cu]34[N](=Cc2c2c(cc1)cccc2)[C@](C[O]3[Cu]12[N](=Cc3c(O1)ccc1ccccc31)[C@@](C[O]2[Cu]12Oc3ccc5ccccc5c3C=[N]1[C@](C[O]2[Cu]12Oc3c(c5ccccc5cc3)C=[N]1[C@@](C[O]42)(CO)C)(CO)C)(CO)C)(CO)C
Title of publication	Employment of a New Tripodal Ligand for the Synthesis of Cobalt(II/III), Nickel(II), and Copper(II) Clusters: Magnetic, Optical, and Thermal Properties
Authors of publication	Angelos B. Canaj; Demetrios I. Tzimopoulos; Aggelos Philippidis; George E. Kostakis; Constantinos J. Milios
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	10461 - 10470
a	19.72 ± 0.002 Å
b	14.6735 ± 0.0017 Å
c	18.5807 ± 0.0017 Å
α	90°
β	93.943 ± 0.008°
γ	90°
Cell volume	5363.8 ± 1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
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	0.1368
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1362
Weighted residual factors for all reflections included in the refinement	0.1572
Goodness-of-fit parameter for all reflections included in the refinement	0.949
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
179408 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/05.	4330531.cif
79802	2013-04-05	cif/ Adding structures of 4330531 via cif-deposit CGI script.	4330531.cif