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. 2014 Nov 21;70(Pt 12):544–546. doi: 10.1107/S1600536814024982

Table 2. Experimental details.

Crystal data
Chemical formula [Fe(C12H12N2)(H2O)4]SO4
M r 408.21
Crystal system, space group Monoclinic, P21/c
Temperature (K) 293
a, b, c () 9.5790(7), 9.6190(9), 18.5500(12)
() 101.527(5)
V (3) 1674.7(2)
Z 4
Radiation type Mo K
(mm1) 1.07
Crystal size (mm) 0.28 0.14 0.09
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2009)
T min, T max 0.792, 0.881
No. of measured, independent and observed [I > 2(I)] reflections 14477, 4868, 3305
R int 0.117
(sin /)max (1) 0.706
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.065, 0.196, 1.08
No. of reflections 4867
No. of parameters 223
H-atom treatment H-atom parameters constrained
max, min (e 3) 0.84, 1.33

Computer programs: APEX2 and SAINT (Bruker, 2009), SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2008), ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al., 2006).