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. 2015 Jan 1;71(Pt 1):88–93. doi: 10.1107/S2056989014027054

Table 7. Experimental details.

  (1) (2) (3) (4)
Crystal data
Chemical formula C16H10FNO3 C16H10ClNO3 C16H10BrNO3 C16H10INO3
M r 283.25 299.70 344.16 391.15
Crystal system, space group Triclinic, P Inline graphic Triclinic, P Inline graphic Triclinic, P Inline graphic Triclinic, P Inline graphic
Temperature (K) 100 100 120 120
a, b, c () 6.6213(5), 7.0517(5), 14.0864(10) 6.6325(12), 7.0577(12), 14.671(3) 6.6505(5), 9.3580(7), 11.0060(8) 6.6750(5), 9.4166(7), 11.2673(8)
, , () 101.957(7), 90.047(6), 106.657(7) 103.536(7), 89.714(6), 105.589(7) 100.280(6), 90.461(6), 100.884(6) 100.974(6), 90.769(6), 100.062(6)
V (3) 615.17(8) 641.9(2) 661.24(9) 683.77(9)
Z 2 2 2 2
Radiation type Mo K Mo K Mo K Mo K
(mm1) 0.12 0.31 3.12 2.35
Crystal size (mm) 0.46 0.32 0.02 0.17 0.17 0.04 0.58 0.18 0.06 0.46 0.22 0.05
 
Data collection
Diffractometer Rigaku Saturn724+ Rigaku AFC12 Rigaku R-AXIS conversion Rigaku R-AXIS conversion
Absorption correction Multi-scan (CrystalClear-SM Expert; Rigaku, 2012 ▸) Multi-scan (CrystalClear-SM Expert; Rigaku, 2012 ▸) Multi-scan (CrystalClear-SM Expert; Rigaku, 2012 ▸) Multi-scan (CrystalClear-SM Expert; Rigaku, 2012 ▸)
T min, T max 0.949, 0.998 0.950, 0.988 0.265, 0.835 0.411, 0.892
No. of measured, independent and observed [I > 2(I)] reflections 8176, 2789, 2393 7435, 2265, 1668 9930, 3017, 2525 10032, 3095, 2819
R int 0.056 0.078 0.045 0.026
(sin /)max (1) 0.649 0.598 0.649 0.649
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.044, 0.135, 1.06 0.056, 0.145, 0.99 0.027, 0.058, 0.94 0.018, 0.044, 1.03
No. of reflections 2789 2265 3017 3095
No. of parameters 194 194 194 194
H-atom treatment H atoms treated by a mixture of independent and constrained refinement H atoms treated by a mixture of independent and constrained refinement H atoms treated by a mixture of independent and constrained refinement H atoms treated by a mixture of independent and constrained refinement
max, min (e 3) 0.41, 0.27 0.30, 0.65 0.53, 0.69 0.67, 0.32

Computer programs: CrystalClear-SM Expert (Rigaku, 2012 ▸), SHELXS97 and SHELXL2014 (Sheldrick, 2008 ▸), PLATON (Spek, 2009 ▸) Flipper 25 (Oszlnyi St, 2004 ▸), OSCAIL (McArdle et al., 2004 ▸), ShelXle (Hbschle et al., 2011 ▸), Mercury (Macrae et al., 2006 ▸) and OSCAIL (McArdle et al., 2004 ▸).