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. 2020 Feb 18;76(Pt 3):392–399. doi: 10.1107/S2056989020001784

Table 1. Experimental details.

  (I) (II) (III) (IV)
Crystal data
Chemical formula [Ir(C31H38NO)3]·C5H12 [Ir2(C30H35FN)4Cl2]·0.3C5H12 [Ir2(C31H38NO)4(NCO)2]·C5H12 [Ir2(C20H19N)4(C18H6F12N2O2)]·2.3C6H5Cl·0.4C5H12
M r 1586.21 2191.30 2303.07 2271.78
Crystal system, space group Triclinic, P Inline graphic Triclinic, P Inline graphic Monoclinic, P21/c Triclinic, P Inline graphic
Temperature (K) 120 120 120 120
a, b, c (Å) 16.4880 (5), 17.0003 (5), 17.0288 (5) 12.2744 (7), 17.6132 (10), 25.3966 (15) 38.976 (6), 21.615 (3), 28.759 (4) 11.8734 (5), 14.2267 (6), 16.6076 (7)
α, β, γ (°) 91.9252 (12), 97.8137 (12), 117.3489 (11) 105.119 (2), 93.787 (2), 90.779 (2) 90, 108.920 (3), 90 110.386 (2), 106.524 (2), 96.303 (2)
V (Å3) 4175.2 (3) 5286.2 (5) 22920 (6) 2452.00 (18)
Z 2 2 8 1
Radiation type Mo Kα Mo Kα Mo Kα Mo Kα
μ (mm−1) 1.65 2.62 2.38 2.85
Crystal size (mm) 0.11 × 0.07 × 0.04 0.14 × 0.1 × 0.04 0.2 × 0.1 × 0.01 0.12 × 0.08 × 0.04
 
Data collection
Diffractometer Bruker SMART CCD 6000 Bruker SMART CCD 6000 Bruker SMART CCD 6000 Bruker D8 Venture
Absorption correction Multi-scan (SADABS; Krause et al., 2015 ▸) Integration (SADABS; Krause et al., 2015 ▸) Multi-scan (SADABS; Krause et al., 2015 ▸) Integration (SADABS; Krause et al., 2015 ▸)
T min, T max 0.803, 0.850 0.735, 0.927 0.809, 1.000 0.770, 0.913
No. of measured, independent and observed [I > 2σ(I)] reflections 46917, 19128, 13949 48264, 18623, 12096 95765, 40676, 19348 54411, 14405, 12696
R int 0.071 0.065 0.143 0.032
(sin θ/λ)max (Å−1) 0.650 0.595 0.601 0.705
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.042, 0.076, 0.91 0.041, 0.103, 0.95 0.077, 0.185, 0.97 0.028, 0.073, 1.06
No. of reflections 19128 18623 40676 14405
No. of parameters 1358 1342 2479 702
No. of restraints 1114 2905 2600 593
H-atom treatment H-atom parameters constrained H-atom parameters constrained H-atom parameters constrained H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 1.73, −0.86 1.39, −0.76 2.80, −2.20 0.96, −1.01

Computer programs: SMART (Bruker, 2001 ▸), SAINT (Bruker, 2001 ▸, 2008 ▸, 2016 ▸, 2017 ▸), APEX3 (Bruker, 2016 ▸), SHELXS (Sheldrick, 2008 ▸), SHELXT2018 (Sheldrick, 2015a ▸), SHELXL2018 (Sheldrick, 2015b ▸) and OLEX2 (Dolomanov et al., 2009 ▸).