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. 2021 Oct 13;77(Pt 11):1103–1108. doi: 10.1107/S2056989021010239

Table 2. Experimental details.

Crystal data
Chemical formula NH4 +·C3H2N3O2
M r 130.12
Crystal system, space group Orthorhombic, P n a21
Temperature (K) 173
a, b, c (Å) 10.7174 (5), 13.8944 (7), 4.0643 (2)
V3) 605.22 (5)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.12
Crystal size (mm) 0.37 × 0.30 × 0.21
 
Data collection
Diffractometer Bruker APEXII CCD
No. of measured, independent and observed [I > 2σ(I)] reflections 7798, 1420, 1304
R int 0.031
(sin θ/λ)max−1) 0.663
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.032, 0.081, 1.10
No. of reflections 1420
No. of parameters 106
No. of restraints 22
H-atom treatment All H-atom parameters refined
Δρmax, Δρmin (e Å−3) 0.19, −0.14

Computer programs: SMART-NT (Bruker, 1998), SAINT-NT (Bruker, 1999), SHELXS97 (Sheldrick, 2008), SHELXL2014/7 (Sheldrick, 2015), DIAMOND (Brandenburg, 1999) and WinGX (Farrugia, 2012).