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. 2015 Apr 9;71(Pt 5):459–462. doi: 10.1107/S2056989015006520

Table 3. Experimental details.

Crystal data
Chemical formula [Ba(C5HN2O6)(C2O4)0.5(H2O)2]
M r 804.92
Crystal system, space group Monoclinic, P21/c
Temperature (K) 296
a, b, c () 10.3283(11), 7.9868(8), 13.0760(14)
() 96.419(2)
V (3) 1071.88(19)
Z 2
Radiation type Mo K
(mm1) 3.76
Crystal size (mm) 0.16 0.12 0.03
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2004)
T min, T max 0.586, 0.746
No. of measured, independent and observed [I > 2(I)] reflections 11240, 3410, 2692
R int 0.036
(sin /)max (1) 0.736
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.038, 0.093, 1.05
No. of reflections 3410
No. of parameters 172
No. of restraints 6
H-atom treatment H-atom parameters constrained
max, min (e 3) 2.31, 1.67

Computer programs: APEX2 and SAINT (Bruker, 2004), SHELXS97 and SHELXTL (Sheldrick, 2008), SHELXL2013 (Sheldrick, 2015), ORTEP (Johnson Burnett, 1996) and Mercury (Macrae et al., 2008).