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. 2022 Apr 26;78(Pt 5):510–518. doi: 10.1107/S2056989022004157
  (IV) (V) (VI)
Crystal data
Chemical formula C10H14N3O2 +·C8H7O2 ·H2O 2C10H14N3O2 +·2C8H7O3 ·H2O C10H14N3O2 +·C9H9O3
M r 361.39 736.77 373.4
Crystal system, space group Triclinic, P Inline graphic Monoclinic, P21/c Triclinic, P Inline graphic
Temperature (K) 293 293 293
a, b, c (Å) 6.1136 (5), 7.6965 (7), 19.708 (2) 15.808 (1), 7.5198 (7), 31.020 (2) 7.874 (1), 9.263 (1), 27.996 (3)
α, β, γ (°) 79.577 (8), 87.162 (8), 86.699 (8) 90, 92.561 (7), 90 81.030 (6), 85.675 (6), 68.229 (5)
V3) 909.79 (15) 3683.8 (5) 1872.8 (4)
Z 2 4 4
Radiation type Mo Kα Mo Kα Mo Kα
μ (mm−1) 0.10 0.1 0.10
Crystal size (mm) 0.48 × 0.26 × 0.02 0.5 × 0.36 × 0.36 0.44 × 0.32 × 0.08
 
Data collection
Diffractometer Oxford Diffraction Xcalibur Oxford Diffraction Xcalibur Oxford Diffraction Xcalibur
Absorption correction Multi-scan (CrysAlis RED; Oxford Diffraction, 2009) Multi-scan (CrysAlis RED; Oxford Diffraction, 2009) Multi-scan (CrysAlis RED; Oxford Diffraction, 2009)
T min, T max 0.970, 0.998 0.958, 0.965 0.963, 0.992
No. of measured, independent and observed [I > 2σ(I)] reflections 5980, 3347, 1911 15326, 6718, 2602 13344, 6868, 3803
R int 0.019 0.066 0.027
(sin θ/λ)max−1) 0.602 0.602 0.602
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.053, 0.138, 1.01 0.074, 0.169, 1.00 0.061, 0.137, 1.05
No. of reflections 3343 6715 6858
No. of parameters 248 507 501
No. of restraints 4 45 16
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 H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.20, −0.16 0.27, −0.18 0.23, −0.22

Computer programs: CrysAlis CCD (Oxford Diffraction, 2009), CrysAlis RED (Oxford Diffraction, 2009), SHELXT (Sheldrick, 2015a ), Mercury (Macrae et al., 2020), SHELXL2014 (Sheldrick, 2015b ), PLATON (Spek, 2020) and publCIF (Westrip, 2010).