Crystallography Open Database

Information card for entry 1546429

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Coordinates	1546429.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(mu~2~-1,3-diethyl-2-thiobarbiturato-O,O')-tetrakis(1,3-diethyl- 2-thiobarbiturato-O)-decaaqua-trimanganese(II)
Formula	C48 H86 Mn3 N12 O22 S6
Calculated formula	C48 H86 Mn3 N12 O22 S6
SMILES	[Mn](OC1N(C(=S)N(C(=O)C=1)CC)CC)([OH2])([OH2])([OH2])(OC1N(C(=S)N(C(=O)C=1)CC)CC)OC1=CC(=[O][Mn]([OH2])([OH2])([O]=C2N(C(=S)N(C(=C2)O[Mn](OC2N(C(=S)N(C(=O)C=2)CC)CC)(OC2N(C(=S)N(C(=O)C=2)CC)CC)([OH2])([OH2])[OH2])CC)CC)([OH2])[OH2])N(C(=S)N1CC)CC
Title of publication	Coordination effects in hydrated manganese(II) 1,3-diethyl-2-thiobarbiturates and their thermal stability
Authors of publication	Nicolay N. Golovnev; Maxim S. Molokeev; Irina V. Sterkhova; Maxim K. Lesnikov; Victor V. Atuchin
Journal of publication	Polyhedron
Year of publication	2017
Journal volume	134
Journal issue	0
Pages of publication	120 - 125
a	9.0094 ± 0.0008 Å
b	14.0378 ± 0.0011 Å
c	14.5823 ± 0.0012 Å
α	109.494 ± 0.003°
β	92.834 ± 0.003°
γ	106.941 ± 0.003°
Cell volume	1640.9 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0789
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1265
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
198236 (current)	2017-06-29	cif/ Adding structures of 1546429 via cif-deposit CGI script.	1546429.cif