Skip to main content
. 2023 Sep 26;79(Pt 10):931–935. doi: 10.1107/S2056989023008083

Table 2. Experimental details.

Crystal data
Chemical formula [Fe(C44H24Cl4N4)(C5H9N)2]
M r 972.58
Crystal system, space group Monoclinic, P21/n
Temperature (K) 115
a, b, c (Å) 10.9679 (5), 16.9240 (7), 13.3536 (5)
β (°) 114.015 (1)
V3) 2264.15 (16)
Z 2
Radiation type Mo Kα
μ (mm−1) 0.62
Crystal size (mm) 0.28 × 0.21 × 0.18
 
Data collection
Diffractometer Nonius Kappa APEXII
Absorption correction Numerical (SADABS; Krause et al., 2015)
T min, T max 0.903, 0.982
No. of measured, independent and observed [I > 2σ(I)] reflections 44887, 5201, 4077
R int 0.052
(sin θ/λ)max−1) 0.650
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.033, 0.083, 1.05
No. of reflections 5201
No. of parameters 295
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.43, −0.35

Computer programs: APEX2 (Bruker, 2012), SAINT (Bruker, 2007), CrysAlis PRO (Agilent, 2014), SIR2004 (Burla et al., 2005), SHELXL 2013 (Sheldrick, 2015), ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia, 2012)and WinGX publication routines (Farrugia, 2012).