Crystallography Open Database

Information card for entry 2224726

Preview

Coordinates	2224726.cif
Structure factors	2224726.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Diacridinium <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cobaltate(II) hexahydrate
Formula	C38 H40 Co N6 O16
Calculated formula	C38 H40 Co N6 O16
SMILES	[nH+]1c2ccccc2cc2ccccc12.[Co]12([OH2])([n]3c(c(C(=O)[O-])ncc3)C(=O)O1)([n]1c(c(C(=O)[O-])ncc1)C(=O)O2)[OH2].O.O.O.[nH+]1c2ccccc2cc2ccccc12.O.O.O
Title of publication	Diacridinium <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cobaltate(II) hexahydrate
Authors of publication	Aghabozorg, Hossein; Attar Gharamaleki, Jafar; Parvizi, Mahdieh; Derikvand, Zohreh
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	1
Pages of publication	m83 - m84
a	6.9434 ± 0.0015 Å
b	9.682 ± 0.002 Å
c	15.66 ± 0.005 Å
α	94.6 ± 0.02°
β	98.59 ± 0.02°
γ	110.656 ± 0.016°
Cell volume	963.9 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0572
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
181168 (current)	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 2/22/47.	2224726.cif 2224726.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.	2224726.cif 2224726.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2224726.cif 2224726.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.	2224726.cif 2224726.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2224726.cif 2224726.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).	2224726.cif 2224726.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.	2224726.cif 2224726.hkl
986	2010-02-13	Adding FOBS data for the most recent Acta Cryst. deposition.	2224726.cif 2224726.hkl
984	2010-02-13	cif/2/ Depositing new structures from Acta-Cryst-C-2010_01 and Acta-Cryst-E-2010_01.	2224726.cif