Crystallography Open Database

Information card for entry 2225259

Preview

Coordinates	2225259.cif
Structure factors	2225259.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	Di-μ-acetato-bis[(acetato-κ^2^<i>O</i>,<i>O</i>')bis(isonicotinamide-κ<i>N</i>)copper(II)]
Formula	C32 H36 Cu2 N8 O12
Calculated formula	C32 H36 Cu2 N8 O12
SMILES	c1cc(cc[n]1[Cu]1([n]2ccc(cc2)C(=O)N)([O]=C(C)O[Cu]([n]2ccc(cc2)C(=O)N)([n]2ccc(cc2)C(=O)N)([O]=C(C)O1)OC(=O)C)OC(=O)C)C(=O)N
Title of publication	Di-μ-acetato-bis[(acetato-κ^2^<i>O</i>,<i>O</i>')bis(isonicotinamide-κ<i>N</i>)copper(II)]
Authors of publication	Perec, Mireille; Baggio, Ricardo
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	3
Pages of publication	m275 - m276
a	10.91 ± 0.002 Å
b	11.462 ± 0.002 Å
c	15.644 ± 0.003 Å
α	90°
β	104.05 ± 0.03°
γ	90°
Cell volume	1897.8 ± 0.7 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0896
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
301805 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure.	2225259.cif 2225259.hkl
181173	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/52.	2225259.cif 2225259.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2225259.cif 2225259.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2225259.cif 2225259.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.	2225259.cif 2225259.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2225259.cif 2225259.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2225259.cif 2225259.hkl
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2225259.cif 2225259.hkl
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2225259.cif 2225259.hkl
1088	2010-04-11	hkl/ Adding Fobs tada for the recent IUCr data deposition.	2225259.cif 2225259.hkl
1086	2010-04-11	cif/2/, cif/7/ Depositing CIFs from Acta-Cryst-C-2010_03/, Acta-Cryst-E-2010_03/ and Chem-Comm-2010_12-16/ processing directories.	2225259.cif