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. 2017 Apr 18;73(Pt 5):716–719. doi: 10.1107/S2056989017005448

Table 2. Experimental details.

Crystal data
Chemical formula C4H12N+·C4H5O6 ·H2O
M r 241.24
Crystal system, space group Orthorhombic, P21212
Temperature (K) 125
a, b, c (Å) 11.0921 (10), 14.8876 (14), 7.2070 (7)
V3) 1190.13 (19)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.12
Crystal size (mm) 0.21 × 0.09 × 0.04
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2008)
T min, T max 0.567, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 9652, 2925, 2613
R int 0.067
(sin θ/λ)max−1) 0.680
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.040, 0.104, 1.03
No. of reflections 2925
No. of parameters 236
No. of restraints 20
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.30, −0.27

Computer programs: APEX2 and SAINT (Bruker, 2008), SHELXT (Sheldrick, 2015a ), SHELXL (Sheldrick, 2015b ), DIAMOND (Crystal Impact, 2014) and OLEX2 (Dolomanov et al., 2009).