Compound

1

Empirical formula

C18 H30 N4NiO8

Formula weight

489.17

T (K)

198 (2)

Space group

P212121

Wavelength (Å)

0.71073

Crystal system

Orthorhombic

Unit cell dimensions

a (Å)

9.7812 (4)

b (Å)

10.7564 (4)

c (Å)

21.3721 (8)

α (˚)

90

β (˚)

90

γ (˚)

90

Volume (Å3)

2248.57 (15)

Z

4

DX (g∙cm−3)

1.445

µ (mm−1)

0.91

F (000)

1032

Crystal size (mm3)

0.24 × 0.22 × 0.14

θ range (˚)

2.7 - 29.8

Miller Index range

V12 ≤ h ≤ 13, −14 ≤ k ≤ 15, −30 ≤ l ≤ 29

Reflections collected

179,527

Independent reflections (Rint)

6570 [R(int) = 0.030]

Completeness to θmax (%)

99.9

Max. and min. transmission

0.811 and 0.883

Data/restraints/parameter

6570/7/322

Goodness-of-fit (GOF) on F2

1.111

Final R indices [I > 2σ (I)]

R1 = 0.019, wR2 = 0.048

R indices (all data)