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. 2019 Jan 25;75(Pt 2):178–188. doi: 10.1107/S2053229618018314
  4 5 6
Crystal data
Chemical formula [CdI2(C28H26N2O4)] [HgCl2(C28H26N2O4)] [HgI2(C28H26N2O4)]
M r 820.71 726.00 908.90
Crystal system, space group Triclinic, P Inline graphic Triclinic, P Inline graphic Triclinic, P Inline graphic
Temperature (K) 100 100 100
a, b, c (Å) 9.3200 (3), 10.0498 (3), 16.6239 (5) 9.2456 (4), 10.1510 (4), 15.8499 (6) 9.2783 (14), 10.0060 (15), 16.695 (3)
α, β, γ (°) 99.140 (1), 100.528 (1), 109.332 (1) 96.5447 (15), 99.7441 (15), 112.6735 (14) 98.777 (1), 100.296 (1), 109.396 (1)
V (Å3) 1403.58 (8) 1326.25 (9) 1400.4 (4)
Z 2 2 2
Radiation type Mo Kα Mo Kα Mo Kα
μ (mm−1) 3.01 6.04 7.74
Crystal size (mm) 0.40 × 0.26 × 0.14 0.17 × 0.14 × 0.08 0.38 × 0.19 × 0.13
 
Data collection
Diffractometer Bruker SMART APEXII area detector Bruker APEXII area detector Bruker APEXII area detector
Absorption correction Numerical (SADABS; Bruker, 2016 ▸) Multi-scan (TWINABS; Bruker, 2012 ▸) Multi-scan (TWINABS; Bruker, 2012 ▸)
T min, T max 0.416, 0.667 0.630, 0.746 0.441, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 110757, 13807, 10917 22779, 22779, 21098 11185, 11185, 10132
R int 0.055 0.012 0.071
(sin θ/λ)max (Å−1) 0.838 0.668 0.650
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.033, 0.067, 1.03 0.022, 0.052, 1.03 0.032, 0.112, 1.08
No. of reflections 13807 22779 11185
No. of parameters 336 337 337
No. of restraints 0 0 0
H-atom treatment H-atom parameters constrained H-atom parameters constrained H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 1.04, −1.33 1.29, −0.60 1.48, −1.78

Computer programs: APEX3 (Bruker, 2016 ▸), SAINT (Bruker, 2015 ▸), SHELXT (Sheldrick, 2015b ▸), SHELXL2014 (Sheldrick, 2015a ▸) and OLEX2 (Dolomanov et al., 2009 ▸).