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. 2021 Jan 1;77(Pt 1):58–61. doi: 10.1107/S2056989020015741

Table 5. Experimental details.

  (1) (2)
Crystal data
Chemical formula [Al(H2O)6](NO3)(SO4)·2H2O [Al(H2O)6]Cl(SO4)·H2O
M r 329.18 284.60
Crystal system, space group Triclinic, P Inline graphic Monoclinic, P21/c
Temperature (K) 296 296
a, b, c (Å) 6.088 (4), 7.377 (5), 13.721 (9) 6.1640 (14), 22.933 (5), 7.2876 (14)
α, β, γ (°) 77.340 (6), 89.561 (7), 82.712 (7) 90, 97.328 (2), 90
V3) 596.3 (7) 1021.8 (4)
Z 2 4
Radiation type Mo Kα Mo Kα
μ (mm−1) 0.43 0.71
Crystal size (mm) 0.20 × 0.02 × 0.02 0.20 × 0.10 × 0.10
 
Data collection
Diffractometer Bruker APEXII CCD Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2015) Multi-scan (SADABS; Bruker, 2015)
T min, T max 0.919, 0.992 0.872, 0.933
No. of measured, independent and observed [I > 2σ(I)] reflections 4506, 1642, 1519 8454, 1457, 1304
R int 0.026 0.044
θmax (°) 23.4 23.3
(sin θ/λ)max−1) 0.559 0.556
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.034, 0.090, 1.10 0.024, 0.064, 1.03
No. of reflections 1642 1457
No. of parameters 213 170
No. of restraints 97 14
H-atom treatment H atoms treated by a mixture of independent and constrained refinement H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.50, −0.38 0.20, −0.29

Computer programs: APEX2 and SAINT (Bruker, 2015), SHELXS (Sheldrick, 2008), SHELXL (Sheldrick, 2015), Mercury (Macrae et al., 2020) and publCIF (Westrip, 2010).