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. 2015 Jun 13;71(Pt 7):783–785. doi: 10.1107/S2056989015010737

Table 2. Experimental details.

Crystal data
Chemical formula C12H9N2 +C6H2N3O8
M r 425.32
Crystal system, space group Monoclinic, P21/n
Temperature (K) 296
a, b, c () 10.0984(7), 19.0072(14), 10.5124(7)
() 118.419(2)
V (3) 1774.6(2)
Z 4
Radiation type Mo K
(mm1) 0.13
Crystal size (mm) 0.35 0.30 0.25
 
Data collection
Diffractometer Bruker Kappa APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2004)
T min, T max 0.952, 0.970
No. of measured, independent and observed [I > 2(I)] reflections 35336, 4007, 2551
R int 0.040
(sin /)max (1) 0.648
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.042, 0.125, 1.01
No. of reflections 4007
No. of parameters 284
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
max, min (e 3) 0.24, 0.22

Computer programs: APEX2 and SAINT (Bruker, 2004), SIR92 (Altomare et al., 1993), SHELXL2014 (Sheldrick, 2015), ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al., 2008).