Table 2: Crystal data and structure refinement for cyLuM(M=Ni, Cu, Zn).

Complex cyLuNi CCDC=978343 cyLuCu CCDC=978342 cyLuZn CCDC=978344
Empirical formula C22H24LuN5NiO13 C22H24LuN5CuO13 C25H31LuN4ZnO13
Formula weight 800.14 804.97 835.88
Temperature (K) 173(2) 173(2) 173(2)
Crystal system Triclinic Monoclinic Triclinic
Space group P1(#1) P21(#4) P1(#1)
a (Å) 9.2894(7) 11.3230(10) 8.6140(5)
b (Å) 12.0897(9) 15.0586(13) 13.1481(7)
c (Å) 12.1846(9) 15.8854(14) 13.7513(8)
α(°) 101.6720(10) 85.4810(10)
β(°) 96.3530(10) 103.7560(10) 84.5190(10)
γ(°) 90.6220(10) 71.5330(10)
V (Å 3) 1331.10(17) 2630.9(4) 1468.90(14)
Z 2 4 2
Crystal size (mm) 0.18 0.11 0.06 0.16 0.12 0.09 0.16 0.12 0.11
Density (calculated) (g/cm-3) 1.996 2.032 1.890
Absorption coefficient (mm-1) 4.471 4.617 4.230
F(000) 788.0 1580.0 828
θrange for data collection(°) 2.17 to 27.51 2.29 to 27.62 2.27 to 25.03
Limiting indices -12<=h<=11, -14<=k<=15, -15<=l<=7 -8<=h<=14, -19<=k<=14, -20<=l<=19 -9<=h<=10, -11<=k<=15, -14<=l<=16
Reflections collected 7330 14463 6845
Independent reflections 6365 [R(int) = 0.0446] 10366 [R(int) = 0.0179] 5825 [R(int) = 0.0553]
Completeness to θ 97.0 % 99.6 % 97.3 %
Refinement method Full-matrix least-squares on F2 Full-matrix least-squares on F2 Full-matrix least-squares on F2
Data/restraints/parameters 6365 / 45 / 761 10366 / 1 / 762 5825 / 483 / 803
Goodness-of-fit on F2 0.852 1.009 1.030
Final R indices [I>2sigma(I)] R1 = 0.0457, wR2 = 0.1132 R1 = 0.0230, wR2 = 0.0510 R1 = 0.0305, wR2 = 0.0799
R indices (all data) R1 = 0.0474, wR2 = 0.1148 R1 = 0.0247, wR2 = 0.0514 R1 = 0.0316, wR2 = 0.0811
Absolute structure parameter 0.019(17) 0.024(7) 0.003(9)
Largest diff. peak and hole (e Å-3) 3.248 and -2.170 0.794 and -0.906 2.073 and -1.147