Crystallography Open Database

Information card for entry 2228406

Preview

Coordinates	2228406.cif
Structure factors	2228406.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Diaquabis[2-(5-isopropyl-5-methyl-4-oxo-4,5-dihydro-1<i>H</i>- imidazol-2-yl-κ<i>N</i>^3^)nicotinato-κ<i>N</i>]manganese(II)
Formula	C26 H32 Mn N6 O8
Calculated formula	C26 H32 Mn N6 O8
SMILES	[Mn]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].[Mn]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-κ<i>N</i>^3^)nicotinato-κ<i>N</i>]manganese(II)
Authors of publication	Gao, Peng; Liu, Ji-Zhong; Zhang, Zhong; Huang, Zhong-Jing
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	12
Pages of publication	m1668
a	12.62 ± 0.003 Å
b	19.753 ± 0.004 Å
c	23.017 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5738 ± 2 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	0.1003
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1786
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
181205 (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 2/22/84.	2228406.cif 2228406.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.	2228406.cif 2228406.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2228406.cif 2228406.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.	2228406.cif 2228406.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2228406.cif 2228406.hkl
11387	2011-02-15	hkl/: Adding Reflection data for the recently deposited IUCr-originating structures.	2228406.cif 2228406.hkl
5784	2011-01-06	../uploads/cif-deposit/cod/cif Adding structures of 2228402, 2228403, 2228404, 2228405, 2228406, 2228407, 2228408, 2228409, 2228410, 2228411 via cif-deposit CGI script.	2228406.cif