Crystallography Open Database

Information card for entry 8103098

Preview

Coordinates	8103098.cif

Structure parameters

Chemical name	Aquadibromo(2,4,6-tri-2-pyridyl-1,3,5-triazine)manganese(II) monohydrate
Formula	C18 H16 Br2 Mn N6 O2
Calculated formula	C18 H16 Br2 Mn N6 O2
SMILES	[Mn]12(Br)(Br)([OH2])[n]3c(nc(nc3c3[n]2cccc3)c2ncccc2)c2[n]1cccc2.O
Title of publication	Crystal structure of aquadibromo(2,4,6-tri-2-pyridyl-1,3,5-triazine)manganese(II) monohydrate, Mn(H2O)Br2(C18H12N6) · H2O
Authors of publication	Kwang Ha
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	1
Pages of publication	57
a	8.7713 ± 0.0004 Å
b	11.9086 ± 0.0005 Å
c	20.0404 ± 0.0009 Å
α	90°
β	97.333 ± 0.001°
γ	90°
Cell volume	2076.18 ± 0.16 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0751
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
176728 (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 8.	8103098.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103098.cif
29024	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103098 via cif-deposit CGI script.	8103098.cif