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. 2015 May 30;71(Pt 6):723–725. doi: 10.1107/S2056989015010075

Table 2. Experimental details.

Crystal data
Chemical formula C5H12NO+C12H8N5O9
M r 468.39
Crystal system, space group Monoclinic, P21/n
Temperature (K) 293
a, b, c () 12.0335(2), 12.5495(2), 14.2095(3)
() 110.619(1)
V (3) 2008.38(6)
Z 4
Radiation type Mo K
(mm1) 0.13
Crystal size (mm) 0.35 0.35 0.30
 
Data collection
Diffractometer Bruker Kappa APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2004)
T min, T max 0.944, 0.979
No. of measured, independent and observed [I > 2(I)] reflections 17785, 3531, 3100
R int 0.022
(sin /)max (1) 0.594
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.033, 0.094, 1.02
No. of reflections 3531
No. of parameters 303
No. of restraints 1
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
max, min (e 3) 0.29, 0.19

Computer programs: APEX2, SAINT and XPREP (Bruker, 2004), SIR92 (Altomare et al., 1993), SHELXL97 (Sheldrick, 2008), ORTEP-3 for Windows (Farrugia, 2012), Mercury (Macrae et al., 2008) and PLATON (Spek, 2009).