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. 2016 Sep 9;72(Pt 10):1421–1424. doi: 10.1107/S2056989016013736

Table 2. Experimental details.

Crystal data
Chemical formula [CdCl2(C6H6N4)]
M r 317.45
Crystal system, space group Monoclinic, P21/c
Temperature (K) 296
a, b, c (Å) 14.977 (5), 8.777 (3), 7.160 (3)
β (°) 97.900 (5)
V3) 932.3 (6)
Z 4
Radiation type Mo Kα
μ (mm−1) 2.87
Crystal size (mm) 0.26 × 0.21 × 0.17
 
Data collection
Diffractometer Bruker APEXII CCD area-detector
Absorption correction Multi-scan (SADABS; Bruker, 2012)
T min, T max 0.523, 0.641
No. of measured, independent and observed [I > 2σ(I)] reflections 5643, 2229, 1997
R int 0.042
(sin θ/λ)max−1) 0.667
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.043, 0.113, 1.10
No. of reflections 2229
No. of parameters 119
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 1.50, −1.62

Computer programs: APEX2 and SAINT (Bruker, 2012), SHELXS97, SHELXL97 and SHELXTL (Sheldrick, 2008).