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. 2020 Oct 30;76(Pt 11):1779–1793. doi: 10.1107/S2056989020014097
  (XI) (XII) (XIII) (XIV) (XV)
Crystal data
Chemical formula C11H17N2O+·C7H3N2O6 ·2H2O C11H17N2O+·C6H2N3O7 C11H17N2O+·C4H3O4 C11H17N2O+·C4H3O4 C11H17N2O+·C4H5O6 ·1.698H2O
M r 440.41 421.33 308.33 308.33 372.97
Crystal system, space group Triclinic, P Inline graphic Triclinic, P Inline graphic Triclinic, P Inline graphic Triclinic, P Inline graphic Monoclinic, P21
Temperature (K) 296 296 296 296 296
a, b, c (Å) 7.8448 (6), 11.4635 (9), 12.0747 (9) 9.4151 (5), 9.8721 (5), 10.9572 (5) 11.1076 (6), 11.1164 (6), 13.7649 (7) 7.8546 (4), 8.9626 (6), 11.2056 (8) 7.479 (1), 7.065 (1), 17.788 (3)
α, β, γ (°) 94.406 (7), 105.075 (8), 93.717 (7) 77.524 (4), 81.360 (5), 81.002 (5) 80.353 (5), 78.353 (5), 74.406 (5) 79.043 (5), 87.715 (5), 85.840 (5) 90, 101.58 (2), 90
V3) 1041.33 (14) 974.97 (9) 1591.76 (16) 772.15 (9) 920.8 (2)
Z 2 2 4 2 2
Radiation type Mo Kα Mo Kα Mo Kα Mo Kα Mo Kα
μ (mm−1) 0.11 0.12 0.10 0.10 0.11
Crystal size (mm) 0.48 × 0.48 × 0.44 0.48 × 0.48 × 0.24 0.48 × 0.40 × 0.36 0.48 × 0.48 × 0.34 0.36 × 0.32 × 0.12
 
Data collection
Diffractometer Oxford Diffraction Xcalibur with Sapphire CCD Oxford Diffraction Xcalibur with Sapphire CCD Oxford Diffraction Xcalibur with Sapphire CCD Oxford Diffraction Xcalibur with Sapphire CCD Oxford Diffraction Xcalibur with Sapphire CCD
Absorption correction Multi-scan (CrysAlis RED; Oxford Diffraction, 2009) Multi-scan (CrysAlis RED; Oxford Diffraction, 2009) 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 0.892, 0.951 0.805, 0.973 0.863, 0.966 0.867, 0.967 0.956, 0.987
No. of measured, independent and observed [I > 2σ(I)] reflections 7353, 4419, 3409 12926, 4279, 3276 11727, 6817, 4221 5533, 3307, 2608 3655, 2895, 2062
R int 0.016 0.017 0.012 0.009 0.022
(sin θ/λ)max−1) 0.654 0.656 0.657 0.655 0.658
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.039, 0.108, 1.06 0.040, 0.119, 1.07 0.042, 0.121, 1.03 0.036, 0.105, 1.06 0.039, 0.081, 0.97
No. of reflections 4419 4279 6817 3307 2895
No. of parameters 300 317 415 240 263
No. of restraints 0 85 0 6 4
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 H-atom parameters constrained H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.23, −0.17 0.24, −0.27 0.15, −0.17 0.20, −0.15 0.14, −0.17

Computer programs: CrysAlis CCD and CrysAlis RED (Oxford Diffraction, 2009), SHELXT (Sheldrick, 2015a ), SHELXL2014 (Sheldrick, 2015b ) and PLATON (Spek, 2020).