Crystallography Open Database

Information card for entry 2311365

Preview

Coordinates	2311365.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tetraaquabis(pyrimidin-1-ium-4,6-diolato-κ<i>O</i>^4^)manganese(II)
Formula	C8 H14 Mn N4 O8
Calculated formula	C8 H14 Mn N4 O8
SMILES	c1(cc([nH]cn1)=O)O[Mn]([OH2])([OH2])([OH2])([OH2])Oc1nc[nH]c(=O)c1
Title of publication	Crystal structure of tetra-aqua-bis-(pyrimidin-1-ium-4,6-diolato-κ<i>O</i><sup>4</sup>)manganese(II).
Authors of publication	Shennara, Khaled A.; Butcher, Ray J.; Greenaway, Frederick T.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 4
Pages of publication	620 - 622
a	5.2156 ± 0.0005 Å
b	14.0812 ± 0.0014 Å
c	9.0595 ± 0.0009 Å
α	90°
β	99.366 ± 0.002°
γ	90°
Cell volume	656.48 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.028
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
245829 (current)	2019-12-25	cif/ Adding structures of 2311365 via cif-deposit CGI script.	2311365.cif