Skip to main content
. 2016 May 27;72(Pt 6):861–863. doi: 10.1107/S2056989016008215

Table 2. Experimental details.

Crystal data
Chemical formula C3H5N2 +·C6H2N3O7 ·C3H4N2
M r 365.28
Crystal system, space group Monoclinic, P21/c
Temperature (K) 298
a, b, c (Å) 4.2447 (14), 16.950 (5), 21.839 (7)
β (°) 92.029 (6)
V3) 1570.3 (9)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.13
Crystal size (mm) 0.45 × 0.06 × 0.04
 
Data collection
Diffractometer Bruker SMART CCD
Absorption correction Multi-scan (SADABS; Sheldrick, 1996)
T min, T max 0.736, 0.875
No. of measured, independent and observed [I > 2σ(I)] reflections 12038, 3086, 1787
R int 0.050
(sin θ/λ)max−1) 0.617
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.057, 0.157, 0.98
No. of reflections 3086
No. of parameters 248
No. of restraints 4
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.18, −0.16

Computer programs: SMART and SAINT (Bruker, 2001), SHELXS and SHELXTL (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015) and DIAMOND (Brandenburg, 2006).