Crystallography Open Database

Information card for entry 2018212

2018211 << 2018212 >> 2018213

Preview

Coordinates	2018212.cif
Structure factors	2018212.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	bis(μ-4-chlorobenzoato- κ^2^<i>O</i>:<i>O</i>')(4-chlorobenzoato-κ^2^<i>O</i>,<i>O</i>')(4- chlorobenzoato-κ<i>O</i>)tetrakis(μ^3^-2-pyridylmethanolato- κ^4^<i>N</i>,<i>O</i>:<i>O</i>:<i>O</i>)tetracopper(II)
Formula	C52 H40 Cl4 Cu4 N4 O12
Calculated formula	C52 H40 Cl4 Cu4 N4 O12
SMILES	[Cu]123([n]4c(cccc4)C[O]43[Cu]356([n]7c(cccc7)C[O]76[Cu]64([n]4c(cccc4)C[O]6[Cu]47([n]6c(cccc6)C[O]254)OC(=O)c2ccc(Cl)cc2)OC(=[O]3)c2ccc(Cl)cc2)[O]=C(O1)c1ccc(Cl)cc1)OC(=O)c1ccc(Cl)cc1
Title of publication	A tetranuclear copper(II) cluster: bis(μ-4-chlorobenzoato-κ^2^<i>O</i>:<i>O</i>')(4-chlorobenzoato-κ^2^<i>O</i>,<i>O</i>')(4-chlorobenzoato-κ<i>O</i>)tetrakis(μ~3~-2-pyridylmethanolato-κ^4^<i>N</i>,<i>O</i>:<i>O</i>:<i>O</i>)tetracopper(II)
Authors of publication	Moncol, Jan; Jomova, Klaudia; Zelenicky, Lubomir; Lis, Tadeusz; Valko, Marian
Journal of publication	Acta Crystallographica Section C
Year of publication	2011
Journal volume	67
Journal issue	9
Pages of publication	m318 - m320
a	20.326 ± 0.006 Å
b	14.184 ± 0.004 Å
c	36.696 ± 0.013 Å
α	90°
β	94.89 ± 0.03°
γ	90°
Cell volume	10541 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0598
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180851 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/82.	2018212.cif 2018212.hkl
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2018212.cif 2018212.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018212.cif 2018212.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.	2018212.cif 2018212.hkl
27934	2011-10-07	hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates.	2018212.cif 2018212.hkl
27520	2011-10-07	../uploads/cif-deposit/cod/cif Adding structures of 2018212 via cif-deposit CGI script.	2018212.cif