Table 1 Crystallographic data for DBP-DEPN∙guest

CCDC deposition number

2265493

2265492

2265491

2265490

Empirical formula

C₄₉H₃₈B₂Cl₂N₂O₄

C₅₄H₄₂B₂N₂O₄

C₅₅H₄₄B₂N₂O₄

C₅₆H₄₆B₂N₂O₄

Formula weight/g·mol⁻¹

811.33

797.00

818.54

832.57

Temperature/K

150(2)

100(2)

100(2)

100(2)

Crystal system

Monoclinic

Monoclinic

Monoclinic

Monoclinic

Space group

P2₁/c

P2₁/c

P2₁/c

P2₁/c

a/Å

13.3694(18)

13.0756(8)

13.1490(12)

13.2166(6)

b/Å

21.384(2)

21.2676(11)

21.651(2)

21.8540(8)

c/Å

15.4083(15)

15.4455(8)

15.2429(17)

15.1921(6)

α/°

90

90

90

90

β/°

103.860(10)

102.211(4)

102.590(6)

102.053(2)

γ/°

90

90

90

90

Volume/ų

4276.8(8)

4198.0(4)

4235.2.3(8)

4291.3(3)

Z

4

4

4

4

ρ_calc/g·cm⁻³

1.260

1.261

1.282

1.289

μ/mm⁻¹

1.735

0.618

0.625

0.625

F(000)

1668

1670

1720

1752

Crystal size/mm³

0.095 × 0.075 × 0.03

0.22 × 0.107 × 0.085

0.209 × 0.180 × 0.167

0.359 × 0.301 × 0.090

Radiation

CuKα (λ = 1.54178)

CuKα (λ = 1.54178)

CuKα (λ = 1.54178)

CuKα (λ = 1.54178)

Θ range for data collection/°

3.606–67.075

3.458–67.069

3.605–67.068

5.286 to 52.744

Index ranges

−15 ≤ h ≤ 15, −25 ≤ k ≤ 25, −17 ≤ l ≤ 18

−15 ≤ h ≤ 15, −21 ≤ k ≤ 25, −18 ≤ l ≤ 15

−15 ≤ h ≤ 15, −25 ≤ k ≤ 25, −18 ≤ l ≤ 17

−15 ≤ h ≤ 15, −25 ≤ k ≤ 26, −16 ≤ l ≤ 18

Reflections collected

45110

51540

73408

75117

Independent reflections

76329 [R_int = 0.0667, R_sigma = 0.0420]

7504 [R_int = 0.0506, R_sigma = 0.0284]

7496 [R_int = 0.0630, R_sigma = 0.0373]

7657 [R_int = 0.0757, R_sigma = 0.0477]

Data/restraints/parameters

76329/355/711

7504/559/691

7496/613/753

7657/552/733

Goodness-of-fit on F²

1.0450

1.068

1.023

1.055

Final R indices [I ≥ 2σ (I)]

R₁ = 0.0960

R₁ = 0.0781

R₁ = 0.0825

R₁ = 0.0998

wR₂ = 0.2718

wR₂ = 0.2132

wR₂ = 0.2235

wR₂ = 0.2826

R indices (all data)

R₁ = 0.1230

R₁ = 0.0895

R₁ = 0.0969

R₁ = 0.1098

wR₂ = 0.3080

wR₂ = 0.2250

wR₂ = 0.2384

wR₂ = 0.2959

Largest diff. peak/hole/e·Å⁻³

0.97/−0.71

0.88/−0.92

0.53/−0.42

0.73/−0.60