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. 2015 Jan 1;71(Pt 1):65–68. doi: 10.1107/S2056989014026826

Table 3. Experimental details.

Crystal data
Chemical formula [Tb(C28H28N4O2)(NO3)]
M r 673.47
Crystal system, space group Orthorhombic, C2221
Temperature (K) 100
a, b, c () 8.5947(6), 18.2401(17), 16.9272(13)
V (3) 2653.6(4)
Z 4
Radiation type Mo K
(mm1) 2.71
Crystal size (mm) 0.43 0.20 0.20
 
Data collection
Diffractometer Bruker D8 Venture/Photon 100 CMOS
Absorption correction Multi-scan (SADABS2014/2; Bruker, 2014)
T min, T max 0.581, 0.746
No. of measured, independent and observed [I > 2(I)] reflections 75009, 3320, 3289
R int 0.020
(sin /)max (1) 0.668
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.010, 0.027, 1.15
No. of reflections 3320
No. of parameters 178
H-atom treatment H-atom parameters constrained
max, min (e 3) 0.87, 0.30
Absolute structure Flack x determined using 1431 quotients [(I +)(I )]/[(I +)+(I )] (Parsons Flack, 2004)
Absolute structure parameter 0.0107(19)

Computer programs: APEX2 and SAINT (Bruker, 2010), SHELXS97 and SHELXL2013 (Sheldrick, 2008), ORTEPII (Johnson, 1976), ORTEP-3 for Windows and WinGX (Farrugia, 2012).