Crystallography Open Database

Information card for entry 2017108

2017107 << 2017108 >> 2017109

Preview

Coordinates	2017108.cif
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	<i>rac</i>-bis(ethane-1,2-diamine)(oxamato-κ^2^<i>O</i>^1^,<i>O</i>^2^)cobalt(III) bis(trifluoromethanesulfonate) dihydrate
Formula	C8 H22 Co F6 N5 O11 S2
Calculated formula	C8 H22 Co F6 N5 O11 S2
SMILES	[Co]123([O]=C(N)C(=O)O1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O
Title of publication	Linkage isomeric oxamate chelates: <i>rac</i>-bis(ethane-1,2-diamine)oxamatocobalt(III) bis(trifluoromethanesulfonate) dihydrate and Λ(+)~578~-bis(ethane-1,2-diamine)[oxamato(2{-})]cobalt(III) trifluoromethanesulfonate
Authors of publication	Hammershøi, Anders; Magnussen, Magnus
Journal of publication	Acta Crystallographica Section C
Year of publication	2009
Journal volume	65
Journal issue	5
Pages of publication	m201 - m204
a	6.2621 ± 0.0009 Å
b	10.6826 ± 0.0007 Å
c	16.4111 ± 0.0006 Å
α	92.214 ± 0.005°
β	94.35 ± 0.005°
γ	98.257 ± 0.007°
Cell volume	1081.95 ± 0.18 Å³
Cell temperature	122 ± 1 K
Ambient diffraction temperature	122 ± 1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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.	2017108.cif
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.	2017108.cif
171761	2015-12-30	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2.	2017108.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2017108.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2017108.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017108.cif
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).	2017108.cif
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.	2017108.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2017108.cif
752	2009-06-07	Adding CIFs for the Acta-Cryst-C-2009_05/ and Acta-Cryst-E-2009_05/ deposition.	2017108.cif