Crystallography Open Database

Information card for entry 2018671

2018670 << 2018671 >> 2018672

Preview

Coordinates	2018671.cif
Structure factors	2018671.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	<i>trans</i>-bis(ethanol-κ<i>O</i>)tetrakis(1<i>H</i>-imidazole- κ<i>N</i>^3^)copper(II) bis[μ-<i>N</i>-(2-oxidobenzylidene)-D,L-glutamato]- κ^4^<i>O</i>^1^,<i>N</i>,<i>O</i>^2'^:<i>O</i>^2'^;\ κ^4^<i>O</i>^2'^:<i>O</i>^1^,<i>N</i>,<i>O</i>^2'^-bis[(1<i>H</i>-imidazole- κ<i>N</i>^3^)cuprate(II)]
Formula	C46 H56 Cu3 N14 O12
Calculated formula	C46 H56 Cu3 N14 O12
SMILES	C1=[N]2[C@@H](CCC(=O)[O-])C(=O)O[Cu]32([O](c2c1cccc2)[Cu]12([N](=Cc4ccccc4[O]31)[C@H](CCC(=O)[O-])C(=O)O2)[n]1cc[nH]c1)[n]1cc[nH]c1.CCO.[Cu]([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)[n]1c[nH]cc1.CCO
Title of publication	X-ray and DFT studies of a mono- and binuclear copper(II) ionic compound containing a Schiff base
Authors of publication	Langer, Vratislav; Mach, Pavol; Gyepesová, Dalma; Andrezálová, Lucia; Kohútová, Mária
Journal of publication	Acta Crystallographica Section C
Year of publication	2012
Journal volume	68
Journal issue	11
Pages of publication	m326 - m328
a	8.0275 ± 0.0001 Å
b	9.9401 ± 0.0001 Å
c	16.8444 ± 0.0001 Å
α	96.607 ± 0.001°
β	95.134 ± 0.001°
γ	96.394 ± 0.001°
Cell volume	1319.71 ± 0.02 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1
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
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2018671.cif 2018671.hkl
180855	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 2/01/86.	2018671.cif 2018671.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018671.cif 2018671.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018671.cif 2018671.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.	2018671.cif 2018671.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.	2018671.cif 2018671.hkl
70219	2012-12-21	cif/ Adding structures of 2018671 via cif-deposit CGI script.	2018671.cif