Crystallography Open Database

Information card for entry 2236702

Preview

Coordinates	2236702.cif
Structure factors	2236702.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis[μ-(3-acetyl-2-hydroxy-6-methyl-4<i>H</i>-pyran-4-one-κ^3^<i>O</i>: <i>O</i>',<i>O</i>'')]diaquatetrakis(pyridine-κ<i>N</i>)dicopper(II) diperchlorate
Formula	C36 H38 Cl2 Cu2 N4 O18
Calculated formula	C36 H38 Cl2 Cu2 N4 O18
SMILES	c1cccc[n]1[Cu]1(OC2=C(C(=[O]1)C)C(=O)OC(=C2)C)([OH2])[n]1ccccc1.Cl(=O)(=O)(=O)[O-]
Title of publication	Bis[μ-(3-acetyl-2-hydroxy-6-methyl-4<i>H</i>-pyran-4-one-κ^3^<i>O</i>:<i>O</i>',<i>O</i>'')]diaquatetrakis(pyridine-κ<i>N</i>)dicopper(II) diperchlorate
Authors of publication	Ourari, Ali; Derafa, Wassila; Bouacida, Sofiane; Aggoun, Djouhra; Daran, Jean-Claude
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	11
Pages of publication	m1356 - m1357
a	9.9371 ± 0.0004 Å
b	10.3072 ± 0.0004 Å
c	10.444 ± 0.0005 Å
α	99.624 ± 0.004°
β	90.54 ± 0.003°
γ	97.895 ± 0.004°
Cell volume	1044.09 ± 0.08 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1397
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
181289 (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 2/23/67.	2236702.cif 2236702.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.	2236702.cif 2236702.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2236702.cif 2236702.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.	2236702.cif 2236702.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.	2236702.cif 2236702.hkl
70302	2012-12-21	cif/ Adding structures of 2236702 via cif-deposit CGI script.	2236702.cif