Experimental and Theoretical Studies on the Structure and Photoluminescent Properties of New Mononuclear and Homodinuclear Europium(III) β-Diketonate Complexes

Table 3

Comparison of the unit cell parameters for PM6 and PM7 predicted structures. In parentheses, for the experimental values, standard deviation is shown; for theoretical values, percent error is indicated.

Complex	Complex 1 SC-XRD	Complex 1 PM6 model	Complex 1 PM7 model	Complex 2 SC-XRD	Complex 2 PM6 model	Complex 2 PM7 model
a (Å)	13.246(5)	13.231 (0.1%)	13.289 (0.3%)	10.2575(11)	10.876 (6.0%)	10.408 (1.5%)
b (Å)	18.252(7)	18.206 (0.3%)	18.396 (0.8%)	12.9224(15)	12.648 (2.1%)	12.722 (1.6%)
c (Å)	21.081(8)	21.472 (1.9%)	20.458 (3.0%)	15.0618(16)	14.901 (1.1%)	14.420 (4.3%)
α (°)	98.241(8)	99.330 (1.1%)	97.670 (0.6%)	72.179(6)	69.860 (3.2%)	72.220 (0.1%)
β (°)	99.461(11)	98.860 (0.6%)	98.770 (0.7%)	80.460(6)	74.880 (6.9%)	81.060 (0.8%)
γ (°)	108.751(10)	108.300 (0.4%)	108.910 (0.2%)	84.813(6)	76.650 (9.6%)	86.170 (1.6%)
Volume (Å^3)	4654.0(3)	4728.6 (1.6%)	4585.5 (1.5%)	1872.7(4)	1835.2 (2.0%)	1795.7 (4.1%)