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. 2025 Jun 12;81(Pt 7):600–612. doi: 10.1107/S2056989025004918

Table 13. Experimental details.

  1 2a 2b 2c 3
Crystal data
Chemical formula (C6H14N)2[AuBr4]Br (C6H14N)2[AuCl4]Cl (C6H14N)2[AuCl4]Cl (C6H14N)2[AuCl4]Cl (C6H14N)6[AuCl4]4(Cl2I)Cl
M r 796.88 574.58 574.58 574.58 2189.40
Crystal system, space group Monoclinic, C2/c Monoclinic, P21/n Monoclinic, P2/c Triclinic, PInline graphic Triclinic, PInline graphic
Temperature (K) 100 100 100 100 100
a, b, c (Å) 12.6882 (8), 18.8530 (12), 9.3914 (6) 11.9196 (4), 8.5545 (3), 19.9052 (7) 18.7771 (8), 10.6891 (4), 20.5603 (9) 14.4553 (6), 15.1302 (5), 24.3885 (6) 9.5362 (5), 13.4772 (6), 13.7179 (7)
α, β, γ (°) 90, 102.806 (6), 90 90, 102.955 (4), 90 90, 99.284 (5), 90 90.797 (3), 98.137 (3), 106.407 (4) 98.422 (4), 108.961 (5), 96.954 (4)
V (Å3) 2190.6 (2) 1977.99 (12) 4072.6 (3) 5057.2 (3) 1622.36 (15)
Z 4 4 8 10 1
Radiation type Mo Kα Mo Kα Mo Kα Mo Kα Mo Kα
μ (mm−1) 15.83 8.11 7.87 7.93 10.31
Crystal size (mm) 0.3 × 0.04 × 0.04 0.20 × 0.18 × 0.02 0.15 × 0.10 × 0.03 0.2 × 0.1 × 0.08 0.1 × 0.1 × 0.04
 
Data collection
Diffractometer Oxford Diffraction Xcalibur, Eos Oxford Diffraction Xcalibur, Eos Oxford Diffraction Xcalibur, Eos Oxford Diffraction Xcalibur, Eos Oxford Diffraction Xcalibur, Eos
Absorption correction Multi-scan (CrysAlis PRO; Rigaku OD, 2013 ▸) Multi-scan (CrysAlis PRO; Rigaku OD, 2013 ▸) Multi-scan (CrysAlis PRO; Rigaku OD, 2013 ▸) Multi-scan (CrysAlis PRO; Rigaku OD, 2013 ▸) Multi-scan (CrysAlis PRO; Rigaku OD, 2013 ▸)
Tmin, Tmax 0.471, 1.000 0.611, 1.000 0.628, 1.000 0.683, 1.000 0.667, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 30092, 3172, 2592 109437, 5771, 4730 146147, 11802, 8670 316587, 29180, 22450 97738, 9693, 8260
R int 0.078 0.093 0.115 0.098 0.072
θ values (°) θmax = 30.0, θmin = 2.2 θmax = 30.0, θmin = 2.2 θmax = 30.0, θmin = 2.2 θmax = 30.0, θmin = 2.3 θmax = 30.9, θmin = 2.3
(sin θ/λ)max (Å−1) 0.704 0.704 0.704 0.704 0.722
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.032, 0.053, 1.06 0.027, 0.051, 1.05 0.039, 0.065, 1.04 0.041, 0.084, 1.06 0.029, 0.046, 1.05
No. of reflections 3172 5771 11802 29180 9693
No. of parameters 102 196 385 967 331
No. of restraints 1 6 55 64 18
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 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) 1.27, −0.88 1.36, −1.19 1.47, −1.52 2.67, −1.82 1.16, −0.96

Computer programs: CrysAlis PRO (Rigaku OD, 2013 ▸), SHELXS97 (Sheldrick, 2008 ▸), SHELXL2019/3 (Sheldrick, 2015 ▸), XP (Bruker, 1998 ▸) and publCIF (Westrip, 2010 ▸).