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. 2023 Feb 17;79(Pt 2):43–51. doi: 10.1107/S2053229623000062

Table 1. Experimental details.

Experiments were carried out at 100 K using a Rigaku XtaLAB Synergy diffractometer with a Dualflex HyPix detector.

  2 2-Me+ iodide 2-Me+ tosylate trihydrate 2-multipole
Crystal data
Chemical formula C12H8N2OSe C13H11N2OSe+·I− C13H11N2OSe+·C7H7O3S−·3H2O C12H8N2OSe
M r 275.16 417.10 515.43 275.16
Crystal system, space group Monoclinic, P21/n Triclinic, P Inline graphic Triclinic, P Inline graphic Monoclinic, P21/n
a, b, c (Å) 6.1087 (1), 14.2241 (2), 12.0630 (2) 7.0926 (1), 8.1329 (1), 11.8376 (1) 6.9412 (3), 12.1279 (4), 13.5994 (3) 6.1074 (1), 14.2227 (3), 12.0621 (2)
α, β, γ (°) 90, 103.594 (1), 90 84.618 (1), 82.243 (1), 77.756 (1) 70.426 (3), 83.774 (3), 83.585 (3) 90, 103.588 (2), 90
V (Å3) 1018.80 (3) 659.70 (1) 1068.83 (7) 1018.43 (3)
Z 4 2 2 4
Radiation type Mo Kα Mo Kα Cu Kα Mo Kα
μ (mm−1) 3.66 5.18 3.70 3.66
Crystal size (mm) 0.48 × 0.15 × 0.05 0.46 × 0.06 × 0.06 0.21 × 0.03 × 0.03 0.48 × 0.15 × 0.05
 
Data collection
Absorption correction Gaussian (CrysAlis PRO; Rigaku OD, 2020 ▸) Gaussian (CrysAlis PRO; Rigaku OD, 2020 ▸) Multi-scan (CrysAlis PRO; Rigaku OD, 2020 ▸) Gaussian (CrysAlis PRO; Rigaku OD, 2020 ▸)
T min, T max 0.147, 1.000 0.351, 1.000 0.668, 1.000 0.147, 1.000
No. of measured, independent and observed reflections 98437, 14308, 9929 [I > 2σ(I)] 90106, 14487, 12038 [I > 2σ(I)] 15253, 4435, 3777 [I > 2σ(I)] 97589, 7174, 6298 [I ≥ 2u(I)]
R int 0.044 0.055 0.064 0.044
(sin θ/λ)max (Å−1) 1.191 1.098 0.632 0.950
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.031, 0.072, 1.00 0.025, 0.058, 1.03 0.041, 0.104, 1.06 0.016, 0.023, 1.07
No. of reflections 14308 14487 4435 7174
No. of parameters 145 164 306 496
No. of restraints 0 0 6 22
H-atom treatment H-atom parameters constrained H-atom parameters constrained H atoms treated by a mixture of independent and constrained refinement All H-atom parameters refined
Δρmax, Δρmin (e Å−3) 1.25, −0.61 1.24, −1.68 0.89, −0.66 0.43, −0.41

Computer programs: CrysAlis PRO (Rigaku OD, 2020 ▸), SHELXT (Sheldrick, 2015a ▸), SHELXL2016 (Sheldrick, 2015b ▸), MoPro (Jelsch et al., 2005 ▸), Mercury (Macrae et al., 2020 ▸) and WinGX (Farrugia, 2012 ▸).