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. 2024 Jul 31;80(Pt 8):894–909. doi: 10.1107/S2056989024007266
  1a 1b 2 3 4
Crystal data
Chemical formula [AuCl3(C6H7N)] [AuCl3(C6H7N)] [AuBr3(C6H7N)] [AuBr3(C6H7N)] [AuBr3(C7H9N)]
M r 396.44 396.44 529.82 529.82 543.85
Crystal system, space group Monoclinic, P21/n Monoclinic, P21/c Monoclinic, P21/n Monoclinic, C2/c Monoclinic, P21/c
Temperature (K) 100 100 100 100 100
a, b, c (Å) 7.6852 (7), 14.3992 (12), 8.7963 (7) 7.8077 (8), 16.4881 (15), 7.6929 (9) 8.0776 (4), 14.7230 (7), 8.9682 (4) 18.6763 (6), 6.78409 (14), 18.4807 (5) 8.07477 (17), 17.2853 (4), 16.3527 (4)
α, β, γ (°) 90, 95.860 (8), 90 90, 103.920 (12), 90 90, 96.617 (5), 90 90, 118.887 (4), 90 90, 90.818 (2), 90
V (Å3) 968.32 (14) 961.26 (18) 1059.45 (9) 2050.18 (12) 2282.19 (8)
Z 4 4 4 8 8
Radiation type Mo Kα Mo Kα Mo Kα Mo Kα Mo Kα
μ (mm−1) 15.96 16.07 25.14 25.99 23.35
Crystal size (mm) 0.30 × 0.03 × 0.02 0.22 × 0.10 × 0.02 0.07 × 0.07 × 0.07 0.12 × 0.10 × 0.02 0.10 × 0.10 × 0.02
 
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, 2020 ▸) Multi-scan (CrysAlis PRO; Rigaku OD, 2020 ▸) Multi-scan (CrysAlis PRO; Rigaku OD, 2020 ▸) Multi-scan (CrysAlis PRO; Rigaku OD, 2020 ▸) Multi-scan (CrysAlis PRO; Rigaku OD, 2020 ▸)
Tmin, Tmax 0.333, 1.000 0.254, 1.000 0.571, 1.000 0.309, 1.000 0.338, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 3572, 3572, 2943 3603, 3603, 2910 3597, 3597, 2716 40540, 3120, 2563 139727, 6677, 5614
R int – – – 0.064 0.086
θ values (°) θmax = 28.3, θmin = 3.4 θmax = 28.3, θmin = 3.0 θmax = 28.3, θmin = 3.2 θmax = 31.0, θmin = 2.5 θmax = 30.0, θmin = 2.4
(sin θ/λ)max (Å−1) 0.667 0.667 0.667 0.724 0.704
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.024, 0.049, 0.93 0.025, 0.050, 1.00 0.028, 0.040, 0.80 0.026, 0.054, 1.04 0.026, 0.048, 1.05
No. of reflections 3572 3603 3597 3120 6677
No. of parameters 102 102 102 101 222
H-atom treatment H-atom parameters constrained H-atom parameters constrained H-atom parameters constrained H-atom parameters constrained H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 1.86, −0.87 4.52, −0.87 1.26, −1.40 2.01, −1.71 1.39, −1.59