Crystallography Open Database

Information card for entry 1546382

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Coordinates	1546382.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[tetrakis(mu~2~-thiobarbiturato-O,O')- bis(thiobarbiturato-O)-hexaaqua-disamarium]
Formula	C12 H15 N6 O9 S3 Sm
Calculated formula	C12 H15 N6 O9 S3 Sm
Title of publication	Crystal structure and properties of polymeric hexaaqua-hexakis- (2-thiobarbiturato)-disamarium(III)
Authors of publication	N.N. Golovnev; M.S. Molokeev; I.V. Sterkhova; S.N. Vereshchagin; I.I. Golovneva
Journal of publication	Journal of Structural Chemistry
Year of publication	2017
Journal volume	58
Journal issue	3
Pages of publication	539 - 543
a	14.0717 ± 0.001 Å
b	10.0842 ± 0.0006 Å
c	15.323 ± 0.0011 Å
α	90°
β	110.408 ± 0.002°
γ	90°
Cell volume	2037.9 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0504
Weighted residual factors for all reflections included in the refinement	0.0533
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
198139 (current)	2017-06-26	cif/ Adding structures of 1546382 via cif-deposit CGI script.	1546382.cif