Crystallography Open Database

Information card for entry 2108129

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Structure parameters

Formula	C12 H29 Br2 O15 Sr
Calculated formula	C12 H29 Br2 O15 Sr
Title of publication	Synthesis, structure and non-linear optical properties of new isostructural β-<small>D</small>-fructopyranose alkaline halide metal‒organic frameworks: a theoretical and an experimental study
Authors of publication	Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Canepa, Carlo; Mortati, Leonardo; Sassi, Maria Paola
Journal of publication	Acta Crystallographica Section B
Year of publication	2017
Journal volume	73
Journal issue	4
Pages of publication	737 - 743
a	16.439 ± 0.0012 Å
b	8.024 ± 0.0005 Å
c	11.1931 ± 0.0008 Å
α	90°
β	128.142 ± 0.007°
γ	90°
Cell volume	1161.2 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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