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. 2016 Mar 15;72(Pt 4):509–511. doi: 10.1107/S2056989016003923

Table 2. Experimental details.

Crystal data
Chemical formula C4H6N3O+·C4H3O4 ·C4H5N3O
M r 338.29
Crystal system, space group Monoclinic, C2/c
Temperature (K) 298
a, b, c (Å) 27.3226 (5), 7.3618 (2), 14.6742 (4)
β (°) 93.905 (1)
V3) 2944.77 (13)
Z 8
Radiation type Mo Kα
μ (mm−1) 0.13
Crystal size (mm) 0.3 × 0.15 × 0.1
 
Data collection
Diffractometer Nonius KappaCCD
No. of measured, independent and observed [I > 3σ(I)] reflections 3490, 3474, 2367
R int 0.043
(sin θ/λ)max−1) 0.661
 
Refinement
R[F 2 > 3σ(F 2)], wR(F 2), S 0.038, 0.093, 1.85
No. of reflections 3474
No. of parameters 246
No. of restraints 2
H-atom treatment H atoms treated by a mixture of restrained and constrained refinement
Δρmax, Δρmin (e Å−3) 0.20, −0.20

Computer programs: KappaCCD Server Software (Nonius, 1998), DENZO and SCALEPACK (Otwinowski & Minor, 1997), SIR2004 (Burla et al., 2005), PLATON (Spek, 2009) and JANA2006 (Petříček et al., 2014). Extinction correction: Becker & Coppens (1974).