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