Crystallography Open Database

Information card for entry 2238847

Preview

Coordinates	2238847.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Di-<i>μ</i>~2~-acetato-1:2<i>κ</i>^2^<i>O</i>:<i>O</i>';2:3<i>κ</i>^2^<i>O</i>:<i>O</i>'-bis{<i>μ</i>~2~-4,4'-dichloro-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}-1:2<i>κ</i>^6^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>':<i>O</i>,<i>O</i>';2:3<i>κ</i>^6^<i>O</i>,<i>O</i>':<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'-tricadmium(II)
Formula	C42 H42 Cd3 Cl4 N4 O8
Calculated formula	C42 H42 Cd3 Cl4 N4 O8
SMILES	c12c(C=[N]3CC(C[N]4=Cc5cc(ccc5[O]5[Cd]634[O]1[Cd]135([O]=C(O6)C)[O]4c5ccc(cc5C=[N]5CC(C[N]6=Cc7cc(ccc7[O]1[Cd]456OC(=[O]3)C)Cl)(C)C)Cl)Cl)(C)C)cc(cc2)Cl
Title of publication	Di-<i>{μ</i>}~2~-acetato-1:2<i>{κ</i>}^2^<i>O</i>:<i>O</i>';2:3<i>{κ</i>}^2^<i>O</i>:<i>O</i>'-bis{<i>{μ</i>}~2~-4,4'-dichloro-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}-1:2<i>{κ</i>}^6^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>':<i>O</i>,<i>O</i>';2:3<i>{κ</i>}^6^<i>O</i>,<i>O</i>':<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'-tricadmium
Authors of publication	Kubono, Koji; Tani, Keita; Yokoi, Kunihiko; Shinmyozu, Teruo; Goto, Kenta
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	m629 - m630
a	19.3078 ± 0.0015 Å
b	11.2651 ± 0.0008 Å
c	20.535 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4466.5 ± 0.8 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0186
Weighted residual factors for all reflections included in the refinement	0.058
Goodness-of-fit parameter for all reflections included in the refinement	1
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238847.cif
92071	2014-01-12	cif/ Adding structures of 2238847 via cif-deposit CGI script.	2238847.cif