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. 2023 Jan 6;79(Pt 2):70–73. doi: 10.1107/S2056989022012166

Table 3. Experimental details.

Crystal data
Chemical formula [Cs(C9H11NO4P)(H2O)]
M r 379.08
Crystal system, space group Monoclinic, P21/c
Temperature (K) 294
a, b, c (Å) 14.3676 (4), 6.8089 (2), 13.7336 (3)
β (°) 90.549 (2)
V3) 1343.46 (6)
Z 4
Radiation type Mo Kα
μ (mm−1) 2.88
Crystal size (mm) 0.5 × 0.3 × 0.2
 
Data collection
Diffractometer Xcalibur, Sapphire3
Absorption correction Multi-scan (CrysAlis PRO; Agilent, 2014)
T min, T max 0.505, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 13393, 3918, 3169
R int 0.032
(sin θ/λ)max−1) 0.703
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.033, 0.076, 1.03
No. of reflections 3918
No. of parameters 162
No. of restraints 3
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.52, −0.79

Computer programs: CrysAlis PRO (Agilent, 2014), SHELXT2014/4 (Sheldrick, 2015a ), SHELXL2019/2 (Sheldrick, 2015b ) and OLEX2 (Dolomanov et al., 2009).