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. Author manuscript; available in PMC: 2008 Nov 13.
Published in final edited form as: Acta Crystallogr Sect E Struct Rep Online. 2007;63(2):o1067–o1068. doi: 10.1107/S1600536806037019
Crystal data
C7H14O6 Dx = 1.521 Mg m−3
Mr = 194.19 Mo - Kα radiation
Orthorhombic, P212121 Cell parameters from 5715 reflections
a = 6.5756 (4) Å θ = 3–27°
b = 11.0565 (7) Å μ = 0.13 mm−1
c = 11.6622 (9) Å T = 150 K
V = 847.88 (10) Å3 Plate, colourless
Z = 4 0.48 × 0.44 × 0.23 mm
Data collection
Nonius KappaCCD diffractometer 1151 independent reflections
ω scans 974 reflections with > 2.0σ(I)
Absorption correction:
multi-scan
(Otowinwski & Minor, 1997)
Rint = 0.035
Tmin = 0.926, Tmax = 0.972 θmax = 27.5°
5715 measured reflections
Refinement
Refinement on F2 1/[σ2(Fo2) + (0.0543P)2]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.034 (Δ/σ)max < 0.001
wR(F2) = 0.085 Δρmax = 0.19 e Å−3
S = 1.05 Δρmin = −0.20 e Å−3
1151 reflections Extinction correction: SHELXL97 (Sheldrick 1997)
140 parameters Extinction coefficient: 0.036 (5)
H atoms treated by a mixture of independent and constrained refinement