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. 2021 Aug 10;77(Pt 9):875–879. doi: 10.1107/S2056989021008033

Table 1. Experimental details.

Crystal data
Chemical formula [Fe(C5H5)(C18H13ClN)]
M r 399.68
Crystal system, space group Orthorhombic, P b c a
Temperature (K) 150
a, b, c (Å) 10.0991 (18), 7.7277 (14), 45.979 (8)
V3) 3588.3 (11)
Z 8
Radiation type Mo Kα
μ (mm−1) 1.00
Crystal size (mm) 0.13 × 0.12 × 0.04
 
Data collection
Diffractometer Bruker D8 QUEST PHOTON 3 diffractometer
Absorption correction Multi-scan (TWINABS; Sheldrick, 2009)
Tmin, Tmax 0.88, 0.96
No. of measured, independent and observed [I > 2σ(I)] reflections 12370, 4001, 2903
R int 0.046
(sin θ/λ)max−1) 0.653
 
Refinement
R[F2 > 2σ(F 2)], wR(F 2), S 0.063, 0.118, 1.17
No. of reflections 4001
No. of parameters 233
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.44, −0.38

Computer programs: APEX3 and SAINT (Bruker, 2020), SHELXT (Sheldrick, 2015a ), SHELXL2018/1 (Sheldrick, 2015b ), DIAMOND (Brandenburg & Putz, 2012) and SHELXTL (Sheldrick, 2008).