Crystallography Open Database

Information card for entry 2228398

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Structure parameters

Chemical name	Diaquabis[2-(5-isopropyl-5-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol- 2-yl)nicotinato]cobalt(II)
Formula	C26 H32 Co N6 O8
Calculated formula	C26 H32 Co N6 O8
SMILES	[Co]12([n]3c(c(C(=O)[O-])ccc3)C3N[C@](C(=O)[N]1=3)(C)C(C)C)([n]1c(c(C(=O)[O-])ccc1)C1N[C@](C(=O)[N]2=1)(C)C(C)C)([OH2])[OH2].[Co]12([n]3c(c(C(=O)[O-])ccc3)C3N[C@@](C(=O)[N]1=3)(C)C(C)C)([n]1c(c(C(=O)[O-])ccc1)C1N[C@@](C(=O)[N]2=1)(C)C(C)C)([OH2])[OH2]
Title of publication	Diaquabis[2-(5-isopropyl-5-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-2-yl)nicotinato]cobalt(II)
Authors of publication	Zhang, Zhong; Liu, Ji-Zhong; Gao, Peng; Huang, Zhong-Jing
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	12
Pages of publication	m1544 - m1545
a	12.548 ± 0.005 Å
b	19.558 ± 0.008 Å
c	23.07 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	5662 ± 4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1109
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
181204 (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 2/22/83.	2228398.cif 2228398.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.	2228398.cif 2228398.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2228398.cif 2228398.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.	2228398.cif 2228398.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2228398.cif 2228398.hkl
11387	2011-02-15	hkl/: Adding Reflection data for the recently deposited IUCr-originating structures.	2228398.cif 2228398.hkl
5783	2011-01-06	../uploads/cif-deposit/cod/cif Adding structures of 2228392, 2228393, 2228394, 2228395, 2228396, 2228397, 2228398, 2228399, 2228400, 2228401 via cif-deposit CGI script.	2228398.cif