Crystallography Open Database

Information card for entry 8103241

Preview

Coordinates	8103241.cif

Structure parameters

Chemical name	Bis(2,4,6-tri-2-pyridyl-1,3,5-triazine)manganese(II) bis(triiodide)
Formula	C36 H24 I6 Mn N12
Calculated formula	C36 H24 I6 Mn N12
SMILES	[Mn]1234([n]5c(nc(nc5c5[n]2cccc5)c2ncccc2)c2[n]1cccc2)[n]1c(nc(nc1c1[n]4cccc1)c1ncccc1)c1[n]3cccc1.I[I-]I.I[I-]I
Title of publication	Crystal structure of bis(2,4,6-tri-2-pyridyl-1,3,5-triazine)manganese(II) bis(triiodide), [Mn(C18H12N6)2](I3)2
Authors of publication	Kwang Ha
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	4
Pages of publication	483
a	10.929 ± 0.0016 Å
b	15.328 ± 0.002 Å
c	25.553 ± 0.004 Å
α	90°
β	92.541 ± 0.004°
γ	90°
Cell volume	4276.4 ± 1.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1382
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	0.93
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.	8103241.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103241.cif
32583	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 8103241 via cif-deposit CGI script.	8103241.cif