Supramolecular Structure, Hirshfeld Surface Analysis, Morphological Study and DFT Calculations of the Triphenyltetrazolium Cobalt Thiocyanate Complex
Abstract
:1. Introduction
2. Experimental
2.1. General
2.2. Synthesis
2.3. Single Crystal X-ray Diffraction Measurement
2.4. Hirshfeld Surface Analysis and Enrichment Ratio Calculations
2.5. Growth Morphology Prediction
2.6. DFT Calculations
2.6.1. Computational Details
2.6.2. Global Reactivity Descriptors
3. Results and Discussion
3.1. Chemistry
3.2. Structural Description
3.3. Hirshfeld Surface Analysis and Enrichment Ratio Calculations
3.4. Void Analysis
3.5. Growth Morphology Prediction by the AE Method
3.6. Computational Results
3.6.1. Geometry Optimization
3.6.2. Chemical Descriptors
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Chemical Formula | C42H30CoN12S4 |
---|---|
CCDC number | 2,259,943 |
Formula weight | 889.95 |
Crystal system | Triclinic |
space group | P-1 |
Temperature (K) | 293 |
a (Å) | 9.7110 (16) |
b(Å) | 12.892 (2) |
c(Å) | 18.753 (3) |
α/ β/ γ (°) | 87.215 (14)/79.122 (14)/74.971 (13) |
V (Å3) | 2226.6 (7) |
Z | 2 |
µ (mm−1) | 0.62 |
Crystal size (mm) | 0.32 × 0.26 × 0.12 |
θmin/θmax (°) | 1.6/25.1 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 20,928/7891/4056 |
Rint | 0.094 |
R[F2 > 2σ(F2)]/ wR(F2), S | 0.049/0.095/0.92 |
Data/restraints/parameters | 7891/0/532 |
Δρmax/Δρmin (e Å−3) | 0.37/−0.34 |
Bond Lengths (Å) | |||
---|---|---|---|
Co1-N12 | 1.946 (4) | C27-C28 | 1.379 (5) |
Co1-N9 | 1.947 (3) | C31-C30 | 1.381 (5) |
Co1-N11 | 1.950 (3) | C7-C8 | 1.382 (5) |
Co1-N10 | 1.950 (3) | C29-C28 | 1.367 (5) |
S3-C42 | 1.618 (4) | C29-C30 | 1.375 (5) |
S1-C40 | 1.605 (4) | C6-C5 | 1.403 (5) |
S2-C41 | 1.600 (4) | C2-C3 | 1.397 (5) |
S4-C39 | 1.618 (5) | C37-C36 | 1.373 (5) |
N3-N4 | 1.315 (3) | C17-C18 | 1.368 (5) |
N3-N2 | 1.343 (3) | C17-C16 | 1.368 (5) |
N3-C12 | 1.449 (4) | C21-C22 | 1.363 (5) |
N7-N8 | 1.321 (3) | C11-C10 | 1.384 (5) |
N7-N6 | 1.340 (3) | C22-C23 | 1.364 (5) |
N7-C25 | 1.451 (4) | C34-C35 | 1.383 (5) |
N2-N1 | 1.317 (3) | C12-C7 | 1.355 (4) |
N2-C1 | 1.455 (4) | C12-C11 | 1.370 (4) |
N1-C13 | 1.346 (4) | C33-C38 | 1.376 (4) |
N5-N6 | 1.317 (3) | C33-C34 | 1.380 (5) |
N5-C32 | 1.348 (4) | C33-C32 | 1.461 (4) |
N8-C32 | 1.350 (4) | C14-C19 | 1.367 (4) |
N4-C13 | 1.349 (4) | C14-C15 | 1.380 (4) |
N6-C26 | 1.451 (4) | C25-C24 | 1.368 (4) |
N9-C40 | 1.164 (4) | C25-C20 | 1.373 (4) |
C13-C14 | 1.468 (4) | N12-C39 | 1.149 (5) |
N10-C41 | 1.157 (4) | N11-C42 | 1.161 (4) |
C26-C31 | 1.366 (4) | C20-C21 | 1.377 (4) |
C26-C27 | 1.373 (4) | C15-C16 | 1.391 (5) |
C1-C2 | 1.357 (4) | C19-C18 | 1.395 (5) |
C1-C6 | 1.357 (4) | C38-C37 | 1.388 (5) |
C4-C5 | 1.356 (5) | C9-C10 | 1.381 (6) |
C4-C3 | 1.369 (5) | C24-C23 | 1.378 (5) |
C9-C8 | 1.362 (6) | C36-C35 | 1.358 (5) |
Bond Angles (°) | |||
N12-Co1-N9 | 109.84 (14) | C12-C7-C8 | 117.5 (4) |
N12-Co1-N11 | 111.90 (14) | C28-C29-C30 | 120.0 (4) |
N9-Co1-N11 | 107.90 (13) | C1-C6-C5 | 117.6 (4) |
N12-Co1-N10 | 101.52 (14) | C1-C2-C3 | 119.2 (4) |
N9-Co1-N10 | 116.21 (14) | C36-C37-C38 | 120.4 (4) |
N11-Co1-N10 | 109.46 (13) | C18-C17-C16 | 119.5 (4) |
N4-N3-N2 | 109.4 (2) | C29-C28-C27 | 120.5 (3) |
N4-N3-C12 | 122.7 (3) | C22-C21-C20 | 120.3 (3) |
N2-N3-C12 | 127.8 (3) | C12-C11-C10 | 118.0 (4) |
N8-N7-N6 | 110.1 (2) | C31-C26-C27 | 122.3 (3) |
N8-N7-C25 | 122.9 (3) | C31-C26-N6 | 120.6 (3) |
N6-N7-C25 | 126.8 (3) | C27-C26-N6 | 117.0 (3) |
N1-N2-N3 | 110.2 (3) | C2-C1-C6 | 122.4 (3) |
N1-N2-C1 | 123.7 (3) | C2-C1-N2 | 117.1 (3) |
N3-N2-C1 | 126.1 (2) | C6-C1-N2 | 120.3 (3) |
N2-N1-C13 | 103.9 (2) | C7-C12-C11 | 123.3 (3) |
N6-N5-C32 | 103.7 (3) | C7-C12-N3 | 120.0 (3) |
N7-N8-C32 | 103.4 (3) | C11-C12-N3 | 116.4 (3) |
N3-N4-C13 | 104.4 (3) | N9-C40-S1 | 179.4 (4) |
N5-N6-N7 | 110.0 (3) | C38-C33-C34 | 119.1 (3) |
N5-N6-C26 | 122.9 (3) | C38-C33-C32 | 119.6 (3) |
N7-N6-C26 | 126.9 (3) | C34-C33-C32 | 121.4 (3) |
C40-N9-Co1 | 167.8 (3) | N5-C32-N8 | 112.7 (3) |
N1-C13-N4 | 112.1 (3) | N5-C32-C33 | 123.5 (3) |
N1-C13-C14 | 124.9 (3) | N8-C32-C33 | 123.7 (3) |
N4-C13-C14 | 123.0 (3) | C19-C14-C15 | 120.0 (3) |
C41-N10-Co1 | 154.4 (4) | C31-C26-C27 | 122.3 (3) |
C19-C14-C13 | 120.6 (3) | C17-C16-C15 | 119.9 (4) |
C15-C14-C13 | 119.4 (3) | C21-C22-C23 | 120.6 (3) |
C24-C25-C20 | 122.5 (3) | C33-C34-C35 | 120.9 (4) |
C24-C25-N7 | 118.0 (3) | C5-C4-C3 | 120.0 (4) |
C20-C25-N7 | 119.5 (3) | C8-C9-C10 | 119.5 (4) |
N10-C41-S2 | 178.8 (4) | C25-C24-C23 | 117.9 (3) |
C39-N12-Co1 | 162.5 (4) | C17-C18-C19 | 121.1 (4) |
C42-N11-Co1 | 172.1 (3) | C29-C30-C31 | 120.6 (3) |
C25-C20-C21 | 118.2 (3) | C35-C36-C37 | 120.2 (4) |
N11-C42-S3 | 179.7 (4) | C9-C8-C7 | 121.5 (4) |
C14-C15-C16 | 120.3 (3) | C4-C3-C2 | 119.6 (4) |
C14-C19-C18 | 119.2 (4) | C2-C3-H3 | 120.2 |
N12-C39-S4 | 179.4 (4) | C22-C23-C24 | 120.6 (4) |
C33-C38-C37 | 119.7 (4) | C36-C35-C34 | 119.7 (4) |
C26-C27-C28 | 118.4 (3) | C9-C10-C11 | 120.2 (4) |
C26-C31-C30 | 118.1 (3) | C4-C5-C6 | 121.2 (4) |
D-H···A | D-H (Å) | H···A (Å) | D···A (Å) | D-H···A (°) |
---|---|---|---|---|
C27-H27···N9 | 0.93 | 2.83 | 3.748 (4) | 167 |
C19-H19···N10 (i) | 0.93 | 2.80 | 3.413 (5) | 125 |
d(X···Cg) (Å) | d(Y···Cg) (Å) | Y-X···Cg(˚) | |
---|---|---|---|
C40-S1···Cg5 (ii) | 3.345(2) | 3.647(4) | 87.53(14) |
C41-S2···Cg1 (ii) | 3.231(2) | 4.713(4) | 153.09(14) |
C42-S3···Cg1 (i) | 3.299(2) | 3.718(4) | 91.69(14) |
C39-S4···Cg5 (iii) | 3.649(2) | 4.490(5) | 111.00(18) |
Contacts (%) | |||||
---|---|---|---|---|---|
Atoms | Co | N | C | S | H |
Co | 0 | - | - | - | - |
N | 0 | 0 | - | - | - |
C | 0 | 2.6 | 3.2 | - | - |
S | 0 | 2.3 | 1.7 | 0 | - |
H | 0.2 | 12.8 | 30.2 | 18.4 | 28.7 |
Surface% | 0.1 | 8.85 | 17.25 | 11.2 | 59.5 |
Random Contacts (%) | |||||
Co | 0 | - | - | - | |
N | 0.02 | 0.78 | - | - | |
C | 0.03 | 3.05 | 2.98 | - | |
S | 0.02 | 1.98 | 3.86 | 1.25 | |
H | 0.12 | 10.53 | 20.53 | 13.33 | 35.40 |
Enrichment rations EXY | |||||
Co | 0 | - | - | - | |
N | 0 | 0 | - | - | |
C | 0 | 0.85 | 1.07 | - | |
S | 0 | 1.16 | 0.44 | 0 | |
H | 1.66 | 1.22 | 1.47 | 1.38 | 0.81 |
BFDH | ||||
---|---|---|---|---|
(h k l) | Multiplicity | dhkl (Å) | % of TFA | |
(0 0 1) | 2 | 18.42 | 44.62 | |
(0 1 0) | 2 | 12.45 | 27.81 | |
(1 0 0) | 2 | 9.22 | 11.04 | |
(1 0 1) | 2 | 8.92 | 6.55 | |
(1 1 0) | 2 | 8.52 | 6.28 | |
(1 1 1) | 2 | 8.28 | 3.69 | |
Growth Morphology | ||||
(h k l) | Multiplicity | dhkl (Å) | Eatt (Total) (kcal∙mol−1) | % of TFA |
(0 0 1) | 2 | 18.42 | −42.3605 | 38.93 |
(0 1 0) | 2 | 12.45 | −45.7329 | 34.03 |
(1 0 0) | 2 | 9.22 | −79.0048 | 10.73 |
(1 0 1) | 2 | 8.92 | −87.8669 | 1.97 |
(1 1 0) | 2 | 8.53 | −80.935 | 3.22 |
(1 1 1) | 2 | 8.28 | −71.4886 | 11.12 |
Cal | Exp | Error% | |
---|---|---|---|
Co1-N12 | 1.962 | 1.946 (4) | 0.8% |
Co1-N9 | 1.968 | 1.947 (3) | 1.1% |
Co1-N11 | 1.972 | 1.950 (3) | 1.1% |
Co1-N10 | 2.013 | 1.950 (3) | 3.2% |
S3-C42 | 1.58 | 1.618 (4) | 2.3% |
S1-C40 | 1.57 | 1.605 (4) | 2.2% |
S2-C41 | 1.587 | 1.600 (4) | 0.8% |
ESOMO | −6.35 |
ELUMO | −6.22 |
Eg | 0.13 |
Ionis | 6.35 |
Elec. Aff | 6.22 |
Hardness | 0.07 |
Chem. pot | −6.28 |
Electrophilicity | 295.0 |
Electronegativity | 6.28 |
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Ali, E.A.; Bechaieb, R.; Al-Salahi, R.; Al-Janabi, A.S.M.; Attwa, M.W.; Mostafa, G.A.E. Supramolecular Structure, Hirshfeld Surface Analysis, Morphological Study and DFT Calculations of the Triphenyltetrazolium Cobalt Thiocyanate Complex. Crystals 2023, 13, 1598. https://doi.org/10.3390/cryst13111598
Ali EA, Bechaieb R, Al-Salahi R, Al-Janabi ASM, Attwa MW, Mostafa GAE. Supramolecular Structure, Hirshfeld Surface Analysis, Morphological Study and DFT Calculations of the Triphenyltetrazolium Cobalt Thiocyanate Complex. Crystals. 2023; 13(11):1598. https://doi.org/10.3390/cryst13111598
Chicago/Turabian StyleAli, Essam A., Rim Bechaieb, Rashad Al-Salahi, Ahmed S. M. Al-Janabi, Mohamed W. Attwa, and Gamal A. E. Mostafa. 2023. "Supramolecular Structure, Hirshfeld Surface Analysis, Morphological Study and DFT Calculations of the Triphenyltetrazolium Cobalt Thiocyanate Complex" Crystals 13, no. 11: 1598. https://doi.org/10.3390/cryst13111598