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. 2018 May 15;74(Pt 6):786–790. doi: 10.1107/S2056989018006394

Table 2. Experimental details.

Crystal data
Chemical formula (C34H41N4Se)2[Hg(CNSe)4]
M r 1789.84
Crystal system, space group Monoclinic, C2/c
Temperature (K) 100
a, b, c (Å) 12.7788 (15), 27.276 (3), 20.180 (3)
β (°) 95.591 (2)
V3) 7000.4 (15)
Z 4
Radiation type Mo Kα
μ (mm−1) 5.37
Crystal size (mm) 0.24 × 0.23 × 0.19
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2002)
T min, T max 0.267, 0.336
No. of measured, independent and observed [I > 2σ(I)] reflections 46553, 9030, 8196
R int 0.095
(sin θ/λ)max−1) 0.676
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.040, 0.097, 1.03
No. of reflections 9030
No. of parameters 463
No. of restraints 147
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 1.97, −2.10

Computer programs: APEX2 (Bruker, 2005), SAINT and XPREP (Bruker, 2002), SHELXT (Sheldrick, 2015a ), SHELXL2018 (Sheldrick, 2015b ) and SHELXTL (Sheldrick, 2008).