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. 2015 Oct 14;71(Pt 11):1311–1314. doi: 10.1107/S2056989015018769

Table 2. Experimental details.

Crystal data
Chemical formula C7H10N2O4
M r 186.17
Crystal system, space group Monoclinic, P21/n
Temperature (K) 100
a, b, c () 10.7862(8), 6.7093(5), 11.7365(6)
() 98.632(6)
V (3) 839.72(10)
Z 4
Radiation type Mo K
(mm1) 0.12
Crystal size (mm) 0.05 0.05 0.05
 
Data collection
Diffractometer Rigaku Saturn724+
Absorption correction Multi-scan (CrysAlis PRO; Agilent, 2014)
T min, T max 0.809, 1.000
No. of measured, independent and observed [I > 2(I)] reflections 5354, 1724, 1354
R int 0.034
(sin /)max (1) 0.625
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.037, 0.095, 1.05
No. of reflections 1724
No. of parameters 138
No. of restraints 2
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
max, min (e 3) 0.29, 0.20

Computer programs: CrystalClear-SM Expert (Rigaku, 2012), CrysAlis PRO (Agilent, 2014), SHELXT (Sheldrick, 2015a ), SHELXL2014/6 (Sheldrick, 2015b ), XP in SHELXTL (Sheldrick, 20088) and Mercury (Macrae et al., 2006) and publCIF (Westrip, 2010).