Compound

(1)

(2)

Formula

C₃₂H₂₀N₆O₆S₄

C₁₈H₂₀CoN₂O₁₀S₂

Formula weight (g mol^?1)

712.78

547.41

Crystal system

Triclinic

Monoclinic

Space group

P-1

P2₁/c

a (Å)

7.2278 (8)

11.5457 (6)

b (Å)

12.7387 (19)

12.2321 (6)

c (Å)

17.536 (2)

7.6490 (4)

α (˚)

88.916 (9)

-

β (˚)

78.336 (9)

95.464 (3)

γ (˚)

77.712 (10)

-

Volume (ų)

1544.5 (3)

1075.35 (10)

D (g cm^?3)

1.533

1.691

F (000)

732

562

Temperature (K)

90 (2)

100 (2)

Crystal size (mm)

0.2× 0.03 × 0.02

0.04 × 0.03 × 0.01

θ range for data collection (˚)

2.5 to 67.1

2.7 to 34.7

Index ranges

−7 ≤ h ≤ 7,

−13 ≤ k ≤ 13,

0 ≤ l ≤ 19

−16 ≤ h ≤ 16,

−17 ≤ k ≤ 17,

−8 ≤ l ≤ 11

Z

2

2

Wavelength (Å)

1.54178

0.7749

Absorption coefficient (mm⁻¹)

1.533

1.32

Data collected

3882

9941

Unique data

2940

3194

parameters/restraints

440 / 3

153/0

Final R indices [I > 2σ(I)]

R₁ = 0.071, wR₂ = 0.165

R₁ = 0.048, wR₂ = 0.122

R indices (all data)

R₁ = 0.092, wR₂ = 0.177

R₁ = 0.057, wR₂ = 0.125

Goodness-of-fit on F² (S)

1.02

1.19

Largest diff. peak and hole, (e. Å⁻³)

0.66 and −0.63

0.74 and −0.46