Table 1 Crystallographic and structural refinement data for the complexes.

From: Novel Tl(III) complexes containing pyridine-2,6-dicarboxylate derivatives with selective anticancer activity through inducing mitochondria-mediated apoptosis in A375 cells

 

C1

C2

C3

Empirical formula

C42H50N10O27Tl2

C21H30N5O18Tl

C26H28N5O17Tl

Formula weight

1535.66

844.87

886.90

Crystal system

Triclinic

Triclinic

Monoclinic

Space group

P-1

P-1

P21/c

a/Å

10.6725 (2)

9.7786 (4)

9.9096 (1)

b/Å

16.1679 (5)

10.4739 (3)

19.3465 (2)

c/Å

16.6143 (4)

14.6356 (3)

16.1107 (2)

α (°)

106.316 (3)

95.574 (2)

90

β (°)

103.263 (2)

104.856 (3)

91.855 (1)

γ (°)

93.232 (2)

98.870 (3)

90

Volume (Å3)

2655.49 (12)

1416.81 (8)

3087.06 (6)

Z

2

2

4

Crystal size (mm)

0.36 × 0.22 × 0.07

0.29 × 0.21 × 0.05

0.23 × 0.17 × 0.14

Shape

Prisms

Prisms

Prisms

Color

Yellow

Colorless

Colorless

Density (calc.) (g cm−1)

1.921

1.980

1.908

Absorption coefficient (mm–1)

6.160

5.79

5.32

F(000)

1500

832

1744

θ range for data collection (°)

3.238 to 24.711

3.697 to –32.598°

3.230 to 26.372

Index range

–12 ≤ h ≤ 12

 − 16 ≤ k ≤ 19

 − 19 ≤ l ≤ 19

–13 ≤ h ≤ 14

 − 14 ≤ k ≤ 15

 − 22 ≤ l ≤ 19

–12 ≤ h ≤ 12

 − 21 ≤ k ≤ 24

 − 19 ≤ l ≤ 20

Reflections collected

17,380

17,087

46,810

Independent reflections

8147 [R(int) = 0.028]

9420[R(int) = 0.030]

6297 [R(int) = 0.035]

Data/restraints/parameters

12,372 / 0 / 753

9360 / 0 /429

26,043 / 0 / 431

Final R indices [I > 2sigma(I)] R1, wR2

0.023, 0.059

0.029, 0.058

0.020, 0.063

R indices (all data) R1, wR2

0.026, 0.057

0.035, 0.055

0.023, 0.06

Goodness of fit on F2(S)

1.03

1.01

0.96

Largest diff peak and hole (e ·Å–3)

0.92, − 0.52

1.02, − 0.81

1.00, − 0.67

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