Crystallography Open Database

Information card for entry 4340281

Preview

Coordinates	4340281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H42 Br3 N7 Ni2 O9
Calculated formula	C35 H42 Br3 N7 Ni2 O9
Title of publication	Self-assembly of a tetranuclear Ni4 cluster with an S = 4 ground state: the first 3d metal cluster bearing a mu4-eta2:eta2-O,O carbonate ligand.
Authors of publication	Fondo, Matilde; Ocampo, Noelia; García-Deibe, Ana M; Vicente, Ramón; Corbella, Montserrat; Bermejo, Manuel R.; Sanmartín, Jesús
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	1
Pages of publication	255 - 262
a	15.177 ± 0.003 Å
b	19.091 ± 0.004 Å
c	29.883 ± 0.007 Å
α	90°
β	97.829 ± 0.014°
γ	90°
Cell volume	8578 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0906
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179505 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/02.	4340281.cif
118718	2014-06-30	cif/ Adding structures of 4340281, 4340282, 4340283 via cif-deposit CGI script.	4340281.cif