Crystallography Open Database

Information card for entry 2236496

Preview

Coordinates	2236496.cif
Structure factors	2236496.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	Di-μ~2~-acetato-1:2κ^2^<i>O</i>:<i>O</i>';2:3κ^2^<i>O</i>:<i>O</i>'-\ bis{μ~2~-4,4'-dichloro-2,2'-[2,2-dimethylpropane-1,3-\ diylbis(nitrilomethanylylidene)]diphenolato}-\ 1:2κ^6^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>':<i>O</i>,<i>O</i>'; 2:3κ^6^<i>O</i>,<i>O</i>':<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'-tricopper(II)
Formula	C42 H42 Cl4 Cu3 N4 O8
Calculated formula	C42 H42 Cl4 Cu3 N4 O8
SMILES	c12c(C=[N]3CC(C[N]4[Cu]563[O]1[Cu]13([O]=C(O5)C)([O]5c7ccc(cc7C=[N]7CC(C[N]8=Cc9cc(ccc9[O]1[Cu]578[O]=C(O3)C)Cl)(C)C)Cl)[O]6c1c(C=4)cc(cc1)Cl)(C)C)cc(cc2)Cl
Title of publication	Di-μ~2~-acetato-1:2κ^2^<i>O</i>:<i>O</i>';2:3κ^2^<i>O</i>:<i>O</i>'-bis{μ~2~-4,4'-dichloro-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}-1:2κ^6^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>':<i>O</i>,<i>O</i>';2:3κ^6^<i>O</i>,<i>O</i>':<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'-tricopper(II)
Authors of publication	Kubono, Koji; Tani, Keita; Yokoi, Kunihiko
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	11
Pages of publication	m1430 - m1431
a	19.0732 ± 0.0018 Å
b	11.6191 ± 0.0011 Å
c	19.693 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4364.2 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.035
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2236496.cif 2236496.hkl
181286	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/64.	2236496.cif 2236496.hkl
176798	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.	2236496.cif 2236496.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2236496.cif 2236496.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2236496.cif 2236496.hkl
74188	2013-02-22	hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013.	2236496.cif 2236496.hkl
70072	2012-12-21	cif/ Adding structures of 2236496 via cif-deposit CGI script.	2236496.cif