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. 2018 Nov 9;74(Pt 12):1772–1777. doi: 10.1107/S2056989018015645

Table 7. Experimental details.

  (I) (II) (III) (IV)
Crystal data
Chemical formula C10H2O6·C10H8 C10H2O6·C16H10 C10H2O6·C15H12 C17H12O3·0.5C10H2O6
M r 346.28 420.36 410.36 373.32
Crystal system, space group Monoclinic, C2/m Orthorhombic, P c a21 Triclinic, P Inline graphic Monoclinic, P21/c
Temperature (K) 173 173 173 173
a, b, c (Å) 9.1478 (4), 12.8195 (6), 6.7459 (3) 57.356 (9), 7.0172 (10), 9.3429 (13) 7.1012 (8), 9.5674 (12), 13.6147 (16) 9.1949 (7), 17.9751 (14), 10.9716 (10)
α, β, γ (°) 90, 104.202 (3), 90 90, 90, 90 99.109 (4), 99.941 (4), 92.219 (4) 90, 112.829 (2), 90
V (Å3) 766.91 (6) 3760.3 (9) 897.53 (19) 1671.3 (2)
Z 2 8 2 4
Radiation type Mo Kα Mo Kα Mo Kα Mo Kα
μ (mm−1) 0.11 0.11 0.11 0.11
Crystal size (mm) 0.40 × 0.08 × 0.05 0.5 × 0.1 × 0.1 0.19 × 0.06 × 0.05 0.55 × 0.1 × 0.06
 
Data collection
Diffractometer Bruker D8 Venture Photon CCD area detector Bruker D8 Venture Photon CCD area detector Bruker D8 Venture Photon CCD area detector Bruker D8 Venture Photon CCD area detector
Absorption correction Multi-scan SADABS (Krause et al., 2015 ▸) Multi-scan SADABS (Krause et al., 2015 ▸) Multi-scan SADABS (Krause et al., 2015 ▸) Multi-scan SADABS (Krause et al., 2015 ▸)
T min, T max 0.9, 0.95 0.9, 0.95 0.9, 0.95 0.9, 0.95
No. of measured, independent and observed [I > 2σ(I)] reflections 3774, 967, 841 40403, 6983, 5636 20202, 3280, 2159 13071, 4035, 2731
R int 0.042 0.054 0.075 0.046
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.034, 0.098, 1.04 0.045, 0.106, 1.08 0.073, 0.223, 1.02 0.043, 0.112, 1.05
No. of reflections 967 6983 3280 4035
No. of parameters 63 577 281 254
No. of restraints 0 1 0 0
H-atom treatment H-atom parameters constrained H-atom parameters constrained H-atom parameters constrained H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.36, −0.3 0.21, −0.17 0.67, −0.28 0.30, −0.26

Computer programs: APEX3, SAINT-Plus and XPREP (Bruker 2016 ▸), SHELXS97 (Sheldrick, 2008 ▸), SHELXL2017/1 (Sheldrick, 2015 ▸), ORTEP-3 for Windows and WinGX publication routines (Farrugia, 2012 ▸) and Mercury (Macrae et al., 2006 ▸).