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. 2020 Jan 1;7(Pt 1):121–128. doi: 10.1107/S2052252519016622

Table 1. Crystal data and structure refinement for ilmajokite.

Crystal data  
Chemical formula Ba0.45H44.25Ce1.04K0.55Na5.62O76.74Si18.76Ti6
M r 2445.37
Crystal system, space group Monoclinic, C2/c
Temperature (K) 296
a, b, c (Å) 35.908 (5), 27.784 (3), 33.126 (4)
β (°) 96.494 (3)
V3) 32836 (7)
Z 16
Radiation type Mo Kα
μ (mm−1) 1.79
Crystal size (mm) 0.15 × 0.08 × 0.04
 
Data collection
Diffractometer Bruker Kappa APEX DUO
Absorption correction Multi-scan
No. of measured, independent, observed [I > 2σ(I)] reflections 108441, 21527, 14797
R int 0.130
θmax (°) 22.7
(sin θ/λ)max−1) 0.543
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.081, 0.264, 0.97
No. of parameters 1847
No. of restraints 18
H-atom treatment H-atom parameters not defined
  w = 1/[σ2(F o 2) + (0.1738P)2 + 608.3564P] where P = (F o 2 + 2F c 2)/3
Δρmax, Δρmin (e Å−3) 1.89, −2.80