Crystallography Open Database

Information card for entry 2232694

Preview

Coordinates	2232694.cif
Structure factors	2232694.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[[(pyridine-κ<i>N</i>)copper(II)]-μ- 3-{1-[(2-aminoethyl)imino]ethyl}-6-methyl-2-oxo-2<i>H</i>-pyran-4-olato- κ^4^<i>N</i>,<i>N</i>,<i>O</i>^4^:<i>O</i>^2^] perchlorate]
Formula	C15 H18 Cl Cu N3 O7
Calculated formula	C15 H18 Cl Cu N3 O7
SMILES	[Cu]12([n]3ccccc3)([NH2]CC[N]1=C(C)c1c(=O)oc(C)cc1O2)[O]=c1oc(cc2O[Cu]3([N](CC[NH2]3)=C(c12)C)[n]1ccccc1)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	<i>catena</i>-Poly[[[(pyridine-κ<i>N</i>)copper(II)]-μ-3-{1-[(2-aminoethyl)imino]ethyl}-6-methyl-2-oxo-2<i>H</i>-pyran-4-olato-κ^4^<i>N</i>,<i>N</i>,<i>O</i>^4^:<i>O</i>^2^] perchlorate]
Authors of publication	Ourari, Ali; Derafa, Wassila; Bouacida, Sofiane; Aggoun, Djouhra
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	12
Pages of publication	m1720 - m1721
a	8.809 ± 0.0002 Å
b	19.9017 ± 0.0004 Å
c	20.9053 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3664.99 ± 0.14 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P c a b
Hall space group symbol	-P 2bc 2ac
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1211
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	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181248 (current)	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 2/23/26.	2232694.cif 2232694.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.	2232694.cif 2232694.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2232694.cif 2232694.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.	2232694.cif 2232694.hkl
31968	2012-01-03	hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures.	2232694.cif 2232694.hkl
31572	2012-01-02	../uploads/cif-deposit/cod/cif Adding structures of 2232694 via cif-deposit CGI script.	2232694.cif