Crystallography Open Database

Information card for entry 1500031

Preview

Coordinates	1500031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 Mn N12 O8
Calculated formula	C22 H30 Mn N12 O8
SMILES	[Mn]([OH2])([OH2])([OH2])([OH2])([n]1ccccc1)[n]1ccccc1.O=C1N(C(=O)N(C)c2nn[n-]c12)C.O=C1N(C)c2nn[n-]c2C(=O)N1C
Authors of publication	Carmen R. Maldonado; Miguel Quirós; Juan M. Salas
Journal of publication	Polyhedron
Year of publication	2009
Journal volume	28
Pages of publication	911 - 916
a	8.4735 ± 0.0006 Å
b	9.1517 ± 0.0007 Å
c	10.25 ± 0.0008 Å
α	89.138 ± 0.001°
β	88.455 ± 0.001°
γ	64.069 ± 0.001°
Cell volume	714.57 ± 0.09 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0379
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1500031.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1500031.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1500031.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	1500031.cif