Elucidating the Structural Features of Bis(arylimino)acenaphthene (Aryl-BIAN) Bismuth Complexes: A Combined Single-Crystal X-ray Diffraction and Hirshfeld Analysis Approach
Abstract
:1. Introduction
2. Results and Discussion
2.1. Synthesis and Characterization
2.2. X-ray Studies
2.3. Hirshfeld Surface Analysis
3. Materials and Methods
3.1. General Considerations
3.2. Synthetic Procedures
3.3. X-ray Diffraction
3.4. Hirschfield Surface Analysis
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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2 | 3 | 4 | |
---|---|---|---|
Distances | |||
C1–N1 | 1.269 (12) | 1.29 (3) | 1.271 (7) |
C11–N2 | 1.269 (11) | 1.25 (3) | 1.261 (7) |
Bi1–N1 | 2.654 (8) | 2.485 (19) | 2.453 (5) |
Bi1–N2 | 2.882 (7) | 2.705 (16) | 2.623 (5) |
Bi1–Cl1 | 2.465 (3) | 2.551 (5) | 2.760 (2) |
Bi1–Cl2 | 2.493 (4) | 2.837 (5) | 2.4968 (17) |
Bi1–Cl3 | 2.663 (3) | 2.475 (5) | 2.5844 (19) |
Bi1–Cl# a | 3.143 (3) | 2.829 (5) | 2.9642 (19) |
Angles | |||
N1–Bi1–N2 | 61.3 (2) | 64.7 (5) | 66.03 (14) |
Cl1–Bi1–Cl3 | 87.21 (10) | 95.49 (18) | 164.63 (6) |
Cl2–Bi1–Cl1 | 93.92 (13) | 95.54 (17) | 94.45 (8) |
Cl2–Bi1–Cl3 | 91.46 (11) | 90.40 (16) | 92.10 (8) |
N1–Bi1–Cl3 | 168.8 (2) | 148.0 (4) | 165.00 (12) |
N2–Bi1–Cl2 | 143.19 (16) | 176.2 (4) | 150.98 (11) |
ω b | 9.3 (5) | 10.5 (3) | 19.9 (3) |
φ1 c | 93.7 (3) | 71.1 (5) | 89.99 (15) |
φ2 c | 88.2 (3) | 77.8 (5) | 70.7 (3) |
Complex | D–H…A | H…A | D…A | D–H…A | Symmetry Operation |
---|---|---|---|---|---|
2 | C33–H33A… π | 2.93 | 3.560 (13) | 145 | ½-x, y, 1-z |
C28–H28…Cl1 | 2.83 | 3.644 (13) | 144 | x, 1 + y, z | |
3 | C7–H7…Cl1 | 2.89 | 3.748 (3) | 117 | 2-x, 1-y, 2-z |
C26–H26…Cl1 | 2.85 | 3.730 (3) | 152 | 2-x, -y, 2-z | |
C17–H17…π | 2.88 | 3.724 (3) | 108 | 1-x, 1-y, 1-z | |
π …π | 3.40 (3) | 101.9 (15) | 2-x, 1-y, 2-z | ||
4 | C8–H8…Cl2 | 2.80 | 3.576 (8) | 142 | −1 + x, y, -z |
C31–H31A…Cl3 | 2.74 | 3.635 (13) | 154 | 2-x, 1-y, 1-z | |
C5–H5…Cl5 | 2.95 | 3.684 (3) | 137 | 1-x, 1-y, 2-z |
2 | 3 | 3-decomposition | 4 | |
---|---|---|---|---|
Formula | C36H40BiCl3N2 | C60H56Bi2Cl6N4 | C18H28Bi2Cl8N2 | C62H60Bi2Cl10N4 |
M | 816.05 | 1463.74 | 973.98 | 1633.60 |
λ (Å) | 0.71073 | 0.71073 | 0.71073 | 0.71073 |
T (K) | 293 (2) | 293 (2) | 293 (2) | 293 (2) |
Crystal system | Monoclinic | Triclinic | Monoclinic | Triclinic |
Space group | I 2/a | P −1 | P 21/c | P −1 |
a (Å) | 23.176 (12) | 10.539 (5) | 16.076 (5) | 11.9071 (19) |
b (Å) | 12.210 (5) | 11.459 (5) | 7.1593 (18) | 12.515 (2) |
c (Å) | 28.154 (12) | 12.812 (6) | 12.799 (3) | 12.836 (2) |
α (°) | 90 | 95.385 (19) | 90 | 62.832 (6) |
β (°) | 98.17 (4) | 113.799 (16) | 105.698 (11) | 75.498 (6) |
γ (°) | 90 | 98.125 (18) | 90 | 89.515 (7) |
V (Å3) | 7886 (6) | 1382.0 (12) | 1418.1 (6) | 1635.0 (5) |
Z | 8 | 1 | 2 | 1 |
ρcalc (g.cm−3) | 1.375 | 1.759 | 2.281 | 1.659 |
µ (mm−1) | 4.698 | 6.691 | 13.157 | 5.823 |
Crystal size | 0.30 × 0.20 × 0.16 | 0.20 × 0.20 × 0.16 | 0.30 × 0.26 × 0.20 | 0.30 × 0.16 × 0.12 |
Crystal color | Orange | Red | Colorless | Orange |
Crystal description | Prism | Prism | Prism | Prism |
θmax (°) | 25.347 | 25.970 | 27.614 | 28.968 |
Total data | 56725 | 36055 | 19467 | 91864 |
Unique data | 7180 | 5348 | 3244 | 8389 |
Rint | 0.2648 | 0.2080 | 0.1552 | 0.1158 |
R [I > 2σ(I)] | 0.0788 | 0.1083 | 0.0581 | 0.0519 |
Rw | 0.1860 | 0.2627 | 0.1340 | 0.1065 |
Goodness of fit | 1.019 | 1.065 | 1.037 | 1.101 |
ρmin ρmax | −1.639 2.509 | −3.817 9.817 | −3.987 3.855 | −1.226 2.019 |
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Machado, B.P.; Celador-Garcia, M.; Rosa, V.; Gomes, C.S.B. Elucidating the Structural Features of Bis(arylimino)acenaphthene (Aryl-BIAN) Bismuth Complexes: A Combined Single-Crystal X-ray Diffraction and Hirshfeld Analysis Approach. Inorganics 2024, 12, 135. https://doi.org/10.3390/inorganics12050135
Machado BP, Celador-Garcia M, Rosa V, Gomes CSB. Elucidating the Structural Features of Bis(arylimino)acenaphthene (Aryl-BIAN) Bismuth Complexes: A Combined Single-Crystal X-ray Diffraction and Hirshfeld Analysis Approach. Inorganics. 2024; 12(5):135. https://doi.org/10.3390/inorganics12050135
Chicago/Turabian StyleMachado, Beatriz P., Maria Celador-Garcia, Vitor Rosa, and Clara S. B. Gomes. 2024. "Elucidating the Structural Features of Bis(arylimino)acenaphthene (Aryl-BIAN) Bismuth Complexes: A Combined Single-Crystal X-ray Diffraction and Hirshfeld Analysis Approach" Inorganics 12, no. 5: 135. https://doi.org/10.3390/inorganics12050135