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. 2015 Mar 21;71(Pt 4):380–384. doi: 10.1107/S2056989015005149

Table 4. Experimental details.

Crystal data
Chemical formula [Co(C22H26N4O4)]PF6
M r 614.37
Crystal system, space group Orthorhombic, I b c a
Temperature (K) 100
a, b, c () 13.9848(4), 14.6221(4), 22.2177(6)
V (3) 4543.2(2)
Z 8
Radiation type Mo K
(mm1) 0.92
Crystal size (mm) 0.44 0.36 0.21
 
Data collection
Diffractometer Bruker APEXII equipped with a CCD detector
Absorption correction Multi-scan (SADABS; Bruker, 2008)
T min, T max 0.691, 0.834
No. of measured, independent and observed [I > 2(I)] reflections 57644, 3630, 3401
R int 0.017
(sin /)max (1) 0.725
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.027, 0.079, 1.12
No. of reflections 3630
No. of parameters 174
H-atom treatment H-atom parameters constrained
max, min (e 3) 0.66, 0.52

Computer programs: APEX2 and SAINT (Bruker, 2008), SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015), ORTEP-3 for Windows (Farrugia, 2012), enCIFer (Allen et al., 2004) and publCIF (Westrip, 2010).