Crystallography Open Database

Information card for entry 8103179

Preview

Coordinates	8103179.cif

Structure parameters

Chemical name	Tris(2,2'-bipyrimidine-κ^2^N,N')manganese(II) bis(triiodide) - nitromethane (1:1)
Formula	C25 H21 I6 Mn N13 O2
Calculated formula	C25 H21 I6 Mn N13 O2
SMILES	[Mn]123([n]4cccnc4c4nccc[n]14)([n]1cccnc1c1nccc[n]21)[n]1cccnc1c1nccc[n]31.I[I-]I.I[I-]I.O=N(=O)C
Title of publication	Crystal structure of tris(2,2'-bipyrimidine-?2N,N')manganese(II) bis(triiodide) — nitromethane (1:1), [Mn(C8H6N4)3][I3]2 · CH3NO2
Authors of publication	Kwang Ha
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	3
Pages of publication	365
a	11.2462 ± 0.0011 Å
b	14.0159 ± 0.0014 Å
c	14.0417 ± 0.0014 Å
α	60.163 ± 0.002°
β	84.072 ± 0.002°
γ	85.667 ± 0.002°
Cell volume	1908.9 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1168
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1382
Weighted residual factors for all reflections included in the refinement	0.1675
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	8103179.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103179.cif
29187	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103179 via cif-deposit CGI script.	8103179.cif