Crystallography Open Database

Information card for entry 4329507

Preview

Coordinates	4329507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H81 Cu6 N12 O18 P2
Calculated formula	C33 H69 Cu6 N12 O18 P2
Title of publication	Hexanuclear Copper(II) Cages Built on a Central {μ3-O...H...μ3-O} Moiety, 1,3-Bis(dimethylamino)-2-propanolato and Capping R-phosphonates: Crystal Structures, Magnetic Behavior, and DFT Studies
Authors of publication	Saskia Speed; Ramon Vicente; Daniel Aravena; Eliseo Ruiz; Olivier Roubeau; Simon J. Teat; M. Salah El Fallah
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6842 - 6850
a	33.4404 ± 0.0014 Å
b	33.4404 ± 0.0014 Å
c	22.3622 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	25006.8 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1958
Weighted residual factors for all reflections included in the refinement	0.2075
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179398 (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 4/32/95.	4329507.cif
78564	2013-04-02	cif/ Adding structures of 4329507 via cif-deposit CGI script.	4329507.cif