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. 2019 Jun 16;24(12):2247. doi: 10.3390/molecules24122247

Table 2.

Crystal data and structure refinement for L3 (a), L4 (b), H2L3(ClO4)2∙2H2O (c), H2L4(ClO4)2∙2H2O (d), H2L3(PF6)2 (e), and H2L3(PF6)2∙2H2O (f).

(a) (b) (c) (d) (e) (f)
Empirical formula C16H28N6O2 C18H32N6O2 C16H34Cl2N6O12 C18H38Cl2N6O12 C16H30F12N6O2P2 C16H34F12N6O4P2
Formula weight 336.44 364.50 573.39 601.44 628.40 664.43
Temperature (K) 150 298 150 150 150 150
space group P -1 P 21/c P 21/c P 21/c P 21/n P 21/c
a (Å) 6.6983 (6) 13.5805 (3) 13.7608 (5) 14.4546 (3) 7.7907 (3) 13.4690 (4)
b (Å) 8.6859 (8) 5.1482 (1) 7.3316 (3) 17.0531 (4) 8.8430 (3) 7.8954 (2)
c (Å) 8.7604 (9) 14.2994 (3) 13.3194 (7) 11.0345 (2) 18.2505 (8) 13.6108 (4)
α (°) 109.119 (9) 90 90 90 90 90
β (°) 95.224 (8) 104.627 (2) 111.655 (5) 97.932 (2) 96.454 (4) 112.191 (4)
γ (°) 109.872 (8) 90 90 90 90 90
Volume (Å3) 440.99 (8) 967.34 (4) 1248.94 (10) 2693.93 (10) 1249.37 (8) 1340.20 (7)
Z 1 2 2 4 2 2
Independent reflections/R(int) 1619/0.0454 1849/0.0271 2125/0.0837 4991/0.0693 6350/0.0333 2458/0.0895
μ (mm−1) 0.704 (Cu-Kα) 0.679 (Cu-Kα) 2.983 (Cu-Kα) 2.793 (Cu-Kα) 0.292 (Mo-Kα) 2.604 (Cu-Kα)
R indices [I>2σ(I)] a R1 = 0.0698 R1 = 0.0416 R1 = 0.0801 R1 = 0.0599 R1 = 0.0410 R1 = 0.0548
wR2 = 0.1995 wR2 = 0.1077 wR2 = 0.2447 wR2 = 0.1513 wR2 = 0.1017 wR2 = 0.0964
R indices (all data) a R1 = 0.1012 R1 = 0.0504 R1 = 0.1409 R1 = 0.1006 R1 = 0.0634 R1 = 0.1162
wR2 = 0.2168 wR2 = 0.1152 wR2 = 0.3190 wR2 = 0.1917 wR2 = 0.1161 wR2 = 0.1217

a R1 = Σ || Fo| − |Fc||/Σ |Fo|; wR2 = [ Σ w (Fo2 − Fc2) 2/Σ wF.