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. 2021 Feb 2;77(Pt 3):217–221. doi: 10.1107/S2056989021000955

Table 3. Experimental details.

Crystal data
Chemical formula [Ir(C11H8N)2Cl(C25H22P2)]
M r 920.38
Crystal system, space group Monoclinic, P21/n
Temperature (K) 293
a, b, c (Å) 14.4506 (5), 15.4490 (5), 17.8532 (6)
β (°) 103.044 (1)
V3) 3882.8 (2)
Z 4
Radiation type Mo Kα
μ (mm−1) 3.63
Crystal size (mm) 0.19 × 0.09 × 0.06
 
Data collection
Diffractometer Bruker APEX CCD area-detector
Absorption correction Multi-scan (SADABS; Bruker, 2003)
T min, T max 0.800, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 35153, 9248, 7758
R int 0.033
(sin θ/λ)max−1) 0.658
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.026, 0.062, 1.05
No. of reflections 9248
No. of parameters 478
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.90, −0.33

Computer programs: SMART and SAINT (Bruker, 2003), SHELXT2014 (Sheldrick, 2015a ), ShelXle (Hübschle et al., 2011), SHELXL2014/7 (Sheldrick, 2015b ), Mercury (Macrae et al., 2020), WinGX publication routines (Farrugia, 2012) and publCIF (Westrip, 2010).