Table 1 Crystallographic data.

Empirical formula

C₂₆ H₃₀ Cu₂ N₁₀ O₈

C₄₆ H₄₈ Cu₂ N₂₀ O₁₁

Formula weight

737.70

1184.16

Temperature/K

293(2)

293(2)

Crystal system

monoclinic

triclinic

Space group

P2₁/c

Pī

a/Å

12.614(4)

8.3854(2)

b/Å

15.770(4)

12.1826(3)

c/Å

16.292(5)

13.8709(3)

α/°

90.00

88.204(2)

β/°

96.301(12)

83.512(2)

γ/°

90.00

70.829(2)

Volume/ų

3221.1(16)

1329.82(5)

Z

4

1

ρ_calcmg/mm³

1.521

1.389

m/mm¹

1.383

0.868

F(000)

1512.0

574.0

Crystal size/mm³

0.32 × 0.18 × 0.09

0.67 × 0.11 × 0.08

2Θ range for data collection

7.68 to 52.74°

5.18 to 50°

Index ranges

-14 ≤ h ≤ 15, -19 ≤ k ≤ 15, -20 ≤ l ≤ 20

-9 ≤ h ≤ 9, -14 ≤ k ≤ 14, -16 ≤ l ≤ 16

Reflections collected

27,538

16,274

Independent reflections

6569[R(int) = 0.0368]

4668[R(int) = 0.0213]

Data/restraints/parameters

6569/0/451

4668/0/365

Goodness-of-fit on F²

1.042

1.068

Final R indexes [I>=2σ (I)]

R₁ = 0.0433, wR₂ = 0.1256

R₁ = 0.0326, wR₂ = 0.1023

Final R indexes [all data]

R₁ = 0.0594, wR₂ = 0.1366

R₁ = 0.0350, wR₂ = 0.1033

Largest diff. peak/hole / e Å^-3

1.77/-0.28

0.41/-0.36