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. 2015 Sep 26;71(Pt 10):1199–1202. doi: 10.1107/S2056989015017302

Table 3. Experimental details.

Crystal data
Chemical formula [Sr(C5H9NO2)(H2O)4]Br2
M r 434.63
Crystal system, space group Orthorhombic, P212121
Temperature (K) 296
a, b, c () 6.7079(4), 12.9125(9), 15.4499(11)
V (3) 1338.20(16)
Z 4
Radiation type Mo K
(mm1) 10.01
Crystal size (mm) 0.15 0.10 0.10
 
Data collection
Diffractometer Bruker Kappa APEXII CCD
Absorption correction Multi-scan (SABABS; Bruker, 2004)
T min, T max 0.26, 0.44
No. of measured, independent and observed [I > 2(I)] reflections 14183, 2345, 2081
R int 0.068
(sin /)max (1) 0.594
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.032, 0.063, 1.07
No. of reflections 2345
No. of parameters 186
No. of restraints 26
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
max, min (e 3) 0.60, 0.86
Absolute structure Flack x determined using 788 quotients [(I +)(I )]/[(I +)+(I )] (Parsons et al., 2013)
Absolute structure parameter 0.008(8)

Computer programs: APEX2, SAINT and XPREP (Bruker, 2004), SIR92 (Altomare et al., 1993), SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009) and Mercury (Macrae et al., 2008).