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. 2021 Jan 29;6(Pt 1):x210085. doi: 10.1107/S2414314621000857

Table 2. Experimental details.

Crystal data
Chemical formula [Pd(NO3)(C15H11N3)]NO3
M r 463.69
Crystal system, space group Orthorhombic, P n a21
Temperature (K) 223
a, b, c (Å) 6.2190 (2), 33.9728 (15), 7.4819 (3)
V3) 1580.75 (11)
Z 4
Radiation type Mo Kα
μ (mm−1) 1.22
Crystal size (mm) 0.21 × 0.14 × 0.06
 
Data collection
Diffractometer PHOTON 100 CMOS detector
Absorption correction Multi-scan (SADABS; Bruker, 2016)
T min, T max 0.688, 0.745
No. of measured, independent and observed [I > 2σ(I)] reflections 41749, 3116, 2745
R int 0.084
(sin θ/λ)max−1) 0.618
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.027, 0.048, 1.09
No. of reflections 3116
No. of parameters 244
No. of restraints 1
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.34, −0.43
Absolute structure Flack x determined using 1141 quotients [(I +)−(I )]/[(I +)+(I )] Parsons et al. (2013).
Absolute structure parameter 0.006 (16)

Computer programs: APEX2 and SAINT (Bruker, 2016), SHELXT2014/7 (Sheldrick, 2015a ), SHELXL2014/7 (Sheldrick, 2015b ) and ORTEP-3 for Windows (Farrugia, 2012).