Crystallographic data | Compound 1 | Compound 2 |
Chemical formula | C14H22N4O4Zn | C20H34N6O6Zn |
Molar mass | 375.73 g・mol−1 | 519.90 g・mol−1 |
Temperature | 173(2) K | 173(2) K |
Wavelength | 0.71073 Å | 0.71073 Å |
Crystal system | Monoclinic | Triclinic |
Space group | P2/c | P-1 |
Unit cell dimensions | a = 10.7670 Å b = 15.0525 Å c = 15.1074 Å α = 90˚ β = 132.458˚ γ = 90˚ | a = 11.61 Å b = 14.94 Å c = 15.67 Å α = 77.4˚ β = 82.6˚ γ = 86.7˚ |
Volume | 1806.4 Å3 | 2629.0 Å3 |
Z | 4 | 2 |
Density (calculated) | 1.382 mg/m3 | 1.2773 mg/m3 |
Absorption coefficient | 1.382 mm−1 | 0.972 mm−1 |
F(000) | 784 | 1064 |
Crystal size | 0.10 × 0.08 × 0.06 mm3 | 0.33 × 0.22 × 0.20 mm3 |
Theta range for data collection | 1.32˚ to 30.52˚ | 1.40˚ to 30.54˚ |
Index ranges | −15 ≤ h ≤ 13, −20 ≤ k ≤ 21 16 ≤ 1 ≤ 21 | −16 ≤ h ≤ 16, −19 ≤ k ≤ 21, −14 ≤ 1 ≤ 22 |
Reflection collected | 23,064 | 96,729 |
Independent reflection | 5510[R(int) = 0.0856] | 15,886[R(int) = 0.0509 |
Completeness to theta | 99.4% | 98.9% |
Absorption correction | Semi-empirical from equivalents | Semi-empirical from equivalents |
Max and min. transmission | 0.9216 and 0.8741 | 0.8293 and 0.7397 |
Refinement method | Full-matrix least-squares on F2 | Full-matrix least-squares on F2 |
Data/restraints/parameters | 5510/2/219 | 15,886/0/690 |
Goodness ?of-fit on F2 | 1.008 | 1.055 |
Final R indices [I > 2 sigma(I)] | R1 = 0.0445, WR2 = 0.0869 | R1 = 0.0545, wR2 = 0.1367 |
R indices (All data) | R1 = 0.0941; WR2 = 0.1000 | R1 = 0.0756, wR2 = 0.1635 |
Largest diff peak and hole | 0.653 and −0492 e・A−3 | 1.812 and −0.691 e・Å−3 |