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. 2015 Jan 1;71(Pt 1):73–75. doi: 10.1107/S2056989014027066

Table 2. Experimental details.

Crystal data
Chemical formula [CrCl3(C15H12N4)]
M r 406.64
Crystal system, space group Orthorhombic, P n m a
Temperature (K) 150
a, b, c () 15.152(13), 13.704(12), 8.014(7)
V (3) 1664(2)
Z 4
Radiation type Mo K
(mm1) 1.17
Crystal size (mm) 0.06 0.05 0.04
 
Data collection
Diffractometer Bruker APEXII CCD area detector
Absorption correction Multi-scan (SADABS; Bruker, 2014)
No. of measured, independent and observed [I > 2(I)] reflections 15895, 1779, 1401
R int 0.061
(sin /)max (1) 0.625
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.038, 0.113, 1.20
No. of reflections 1779
No. of parameters 118
H-atom treatment H-atom parameters constrained
max, min (e 3) 0.66, 0.51

Computer programs: APEX2, SAINT and XPREP (Bruker, 2014), SHELXS2014, SHELXL2014 and XCIF (Sheldrick, 2008) and ORTEP-3 for Windows (Farrugia, 2012).