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. 2016 Jan 13;72(Pt 2):178–183. doi: 10.1107/S2056989016000256

Table 2. Experimental details.

  RCN-I RCN-II RCN-III RNC-II
Crystal data
Chemical formula C7H2Br3N C7H2Br3N C7H2Br3N C7H2Br3N
M r 339.83 339.83 339.83 339.83
Crystal system, space group Monoclinic, P21/m Orthorhombic, P n m a Orthorhombic, P n m a Orthorhombic, P n m a
Temperature (K) 173 173 173 173
a, b, c (Å) 4.8742 (15), 10.247 (3), 8.683 (3) 13.6183 (13), 10.2147 (10), 12.4754 (12) 20.399 (4), 10.2167 (18), 12.493 (2) 13.5916 (18), 10.1464 (13), 12.6158 (16)
α, β, γ (°) 90, 94.97 (1), 90 90, 90, 90 90, 90, 90 90, 90, 90
V3) 432.0 (2) 1735.4 (3) 2603.7 (8) 1739.8 (4)
Z 2 8 12 8
Radiation type Mo Kα Mo Kα Mo Kα Mo Kα
μ (mm−1) 13.93 13.88 13.87 13.84
Crystal size (mm) 0.50 × 0.15 × 0.10 0.25 × 0.20 × 0.07 0.50 × 0.15 × 0.10 0.40 × 0.35 × 0.20
 
Data collection
Diffractometer Bruker 1K area detector Bruker 1K area detector Bruker 1K area detector Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2002) Multi-scan (SADABS; Bruker, 2002) Multi-scan (SADABS; Bruker, 2002) Multi-scan (SADABS; Bruker, 2002)
T min, T max 0.080, 0.248 0.06, 0.37 0.054, 0.337 0.170, 0.333
No. of measured, independent and observed [I > 2σ(I)] reflections 4093, 1024, 856 16607, 2093, 1692 22804, 2691, 2165 19459, 2105, 1638
R int 0.127 0.052 0.055 0.078
(sin θ/λ)max−1) 0.649 0.650 0.616 0.650
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.046, 0.116, 1.01 0.028, 0.063, 1.02 0.023, 0.046, 1.07 0.025, 0.055, 1.06
No. of reflections 1024 2093 2691 2105
No. of parameters 58 115 173 116
H-atom treatment H-atom parameters constrained H-atom parameters constrained H-atom parameters constrained H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 1.36, −1.28 0.44, −0.69 0.56, −0.49 0.44, −0.48

Computer programs: SMART, APEX2 and SAINT (Bruker, 2002), SHELXT (Sheldrick, 2015a ), SHELXL2014 (Sheldrick, 2015b ), Mercury (Macrae et al., 2008), SHELXTL (Sheldrick, 2008), enCIFer (Allen et al., 2004), and publCIF (Westrip, 2010).