Crystallography Open Database

Information card for entry 4330475

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Structure parameters

Formula	C4 H6 Mn2 O8 P2 S
Calculated formula	C4 H6 Mn2 O8 P2 S
Title of publication	Structural Study of Hydrated/Dehydrated Manganese Thiophene-2,5-diphosphonate Metal Organic Frameworks, Mn2(O3P-C4H2S-PO3).2H2O
Authors of publication	Jean-Michel Rueff; Olivier Perez; Alain Pautrat; Nicolas Barrier; Gary B. Hix; Sylvie Hernot; Hélène Couthon-Gourvès; Paul-Alain Jaffrès
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	10251 - 10261
a	11.621 ± 0.01 Å
b	4.968 ± 0.005 Å
c	19.669 ± 0.013 Å
α	90°
β	107.16 ± 0.06°
γ	90°
Cell volume	1085 ± 1.6 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	3
Hermann-Mauguin space group symbol	P 1 2 1
Hall space group symbol	P 2y
Residual factor for all reflections	0.2076
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0389
Weighted residual factors for all reflections included in the refinement	0.0612
Goodness-of-fit parameter for significantly intense reflections	1.59
Goodness-of-fit parameter for all reflections included in the refinement	1.55
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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