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. 2017 Jul 27;73(Pt 8):638–644. doi: 10.1107/S2053229617010774

Table 1. Experimental details.

  (I) (II) (III) (IV)
Crystal data
Chemical formula [Cr(C12H9F)(CO)3] [Cr(C12H9F)(CO)3] C12H9F C12H9F
M r 308.22 308.22 172.19 172.19
Crystal system, space group Monoclinic, P21/c Monoclinic, P21/c Orthorhombic, F d d2 Orthorhombic, P b c n
Temperature (K) 100 120 100 100
a, b, c (Å) 7.0166 (3), 27.4725 (11), 7.1101 (3) 7.0616 (5), 28.3503 (19), 7.0571 (4) 12.9824 (9), 23.0588 (15), 5.7527 (4) 5.6462 (14), 20.739 (5), 7.292 (2)
α, β, γ (°) 90, 113.738 (1), 90 90, 114.324 (5), 90 90, 90, 90 90, 90, 90
V (Å3) 1254.61 (9) 1287.40 (15) 1722.1 (2) 853.9 (4)
Z 4 4 8 4
Radiation type Mo Kα Cu Kα Cu Kα Mo Kα
μ (mm−1) 0.93 7.48 0.74 0.09
Crystal size (mm) 0.4 × 0.34 × 0.14 0.66 × 0.31 × 0.16 0.56 × 0.14 × 0.02 0.39 × 0.11 × 0.03
 
Data collection
Diffractometer Bruker SAINT CCD area detector Bruker APEXII CCD Bruker SMART APEXII Bruker APEXII Quazar
Absorption correction Multi-scan (SADABS; Krause et al., 2015 ▸) Multi-scan (SADABS; Krause et al., 2015 ▸) Multi-scan (SADABS; Krause et al., 2015 ▸) Multi-scan (SADABS; Krause et al., 2015 ▸)
T min, T max 0.708, 0.881 0.083, 0.381 0.671, 0.754 0.706, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 20790, 2571, 2421 19716, 2520, 2479 7085, 836, 825 19177, 1055, 899
R int 0.021 0.039 0.028 0.029
(sin θ/λ)max (Å−1) 0.625 0.618 0.620 0.667
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.024, 0.068, 1.07 0.028, 0.077, 1.09 0.039, 0.107, 1.13 0.045, 0.143, 1.11
No. of reflections 2571 2520 836 1055
No. of parameters 181 181 64 68
No. of restraints 0 0 1 1
H-atom treatment H-atom parameters constrained H-atom parameters constrained H-atom parameters constrained H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.39, −0.20 0.30, −0.39 0.36, −0.16 0.45, −0.16
Absolute structure – – Flack x determined using 351 quotients [(I +) − (I −)]/[(I +) + (I −)] (Parsons et al., 2013 ▸) –
Absolute structure parameter – – −0.07 (17) –

Computer programs: SMART (Bruker, 2003 ▸), APEX3 (Bruker, 2016 ▸), SAINT (Bruker, 2003 ▸), SAINT-Plus (Bruker, 2016 ▸), SHELXS97 (Sheldrick, 2008 ▸), SHELXT (Sheldrick, 2015a ▸), SHELXL2016 (Sheldrick, 2015b ▸) and OLEX2 (Dolomanov et al., 2009 ▸).