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. 2017 Jan 1;73(Pt 1):48–52. doi: 10.1107/S205698901601971X

Table 2. Experimental details.

Crystal data
Chemical formula [Cd2Cl2(C10H8N2)4](C9H5N4O)2·0.81H2O
M r 1305.29
Crystal system, space group Monoclinic, P21/c
Temperature (K) 293
a, b, c (Å) 12.425 (5), 13.912 (5), 17.382 (5)
β (°) 104.395 (5)
V3) 2910.3 (18)
Z 2
Radiation type Mo Kα
μ (mm−1) 0.88
Crystal size (mm) 0.56 × 0.22 × 0.19
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2009)
T min, T max 0.805, 0.846
No. of measured, independent and observed [I > 2σ(I)] reflections 44121, 11429, 8506
R int 0.020
(sin θ/λ)max−1) 0.778
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.043, 0.131, 1.04
No. of reflections 11429
No. of parameters 379
No. of restraints 7
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 1.54, −0.79

Computer programs: APEX2 and SAINT (Bruker, 2009), SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009).