| Complex | cyCu CCDC=978339 | cyGdCu CCDC=978341 | cyCuKNi CCDC=978340 |
|---|---|---|---|
| Empirical formula | C45H58N4Cu2O12 | C22H24GdN5CuO13 | C48H48Cu2NiK2N8O8 |
| Formula weight | 974.03 | 787.25 | 1128.93 |
| Temperature (K) | 173(2) | 173(2) | 173(2) |
| Crystal system | Monoclinic | Monoclinic | Triclinic |
| Space group | P21(#4) | P21(#4) | P1(#1) |
| a (Å) | 12.5607(18) | 11.2519(14) | 10.3332(18) |
| b (Å) | 13.996(2) | 15.2843(19) | 11.896(2) |
| c (Å) | 13.590(2) | 15.8759(19) | 12.022(4) |
| α(°) | 106.403(3) | ||
| β(°) | 114.296(2) | 105.2850(10) | 107.050(3) |
| γ(°) | 109.936(2) | ||
| V (Å3) | 2177.6(6) | 2633.7(6) | 1201.9(5) |
| Z | 2 | 4 | 1 |
| Crystal size (mm) | 0.11x0.09x0.06 | 0.21x0.20x0.19 | 0.25x0.23x0.10 |
| Density (calculated) (g/cm-3) | 1.486 | 1.985 | 1.560 |
| Absorption coefficient (mm-1) | 1.045 | 3.382 | 1.500 |
| F(000) | 1020 | 1552 | 580 |
| Θ range for data collection(°) | 2.20 to 27.55 | 2.30 to 27.47 | 2.13 to 27.61 |
| Limiting indices | -14<=h<=16, -17<=k<=17, -11<=l<=17 | -14<=h<=6, -19<=k<=19, -20<=l<=20 | -13<=h<=12, -15<=k<=14, -11<=l<=15 |
| Reflections collected | 12035 | 14537 | 6590 |
| Independent reflections | 8926 [R(int) = 0.0202] | 10930 [R(int) = 0.0585] | 5758 [R(int) = 0.0172] |
| Completeness to θ | 99.6 % | 99.5 % | 97.2 % |
| Refinement method | Full-matrix least-squares on F2 | Full-matrix least-squares on F2 | Full-matrix least-squares on F2 |
| Data/restraints/parameters | 8926 / 7 / 599 | 10930 / 1 / 762 | 5758 / 3 / 628 |
| Goodness-of-fit on F2 | 1.024 | 0.921 | 1.372 |
| Final R indices [I>2sigma(I)] | R1 = 0.0335, wR2 = 0.0767 | R1 = 0.0457, wR2 = 0.1136 | R1 = 0.0399, wR2 = 0.0653 |
| R indices (all data) | R1 = 0.0404, wR2 = 0.0794 | R1 = 0.0461, wR2 = 0.1142 | R1 = 0.0595, wR2 = 0.0687 |
| Absolute structure parameter | 0.023(9) | -0.050(11) | 0.449(19) |
| Largest diff. peak and hole (e Å-3) | 0.801 and -0.656 | 2.490 and -1.632 | 0.419 and -0.544 |