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. 2021 Apr 9;77(Pt 5):500–503. doi: 10.1107/S2056989021003339

Table 2. Experimental details.

  KADU1697_phase_1
Crystal data
Chemical formula Li+·2K+·C6H5O7 3−·H2O
M r 292.25
Crystal system, space group Orthorhombic, P m n21
Temperature (K) 300
a, b, c (Å) 10.24878 (19), 5.86577 (14), 8.19290 (16)
V3) 492.53 (1)
Z 2
Radiation type Kα1, Kα2, λ = 0.709237, 0.713647 Å
Specimen shape, size (mm) Cylinder, 12 × 0.7
 
Data collection
Diffractometer PANalytical Empyrean
Specimen mounting Glass capillary
Data collection mode Transmission
Scan method Step
2θ values (°) min = 1.008, 2θmax = 49.988, 2θstep = 0.017
 
Refinement
R factors and goodness of fit R p = 0.034, R wp = 0.044, R exp = 0.015, R(F 2) = 0.04860, χ2 = 8.940
No. of parameters 56
No. of restraints 14
(Δ/σ)max 0.49

Computer programs: EXPO2014 (Altomare et al., 2013), GSAS (Toby & Von Dreele, 2013), Mercury (Macrae et al., 2020), DIAMOND (Crystal Impact, 2015), and publCIF (Westrip, 2010).