Tuning Photophysical Properties by p-Functional Groups in Zn(II) and Cd(II) Complexes with Piperonylic Acid
Abstract
:1. Introduction
2. Results and Discussion
2.1. Synthesis and General Characterization
2.2. Crystal and Extended Structure of Zn(II) Complexes
2.3. Crystal and Extended Structure of Cd(II) Compounds
2.4. Structure and Geometric Evaluation
2.5. Photophysical Properties
2.6. Electronic Calculations
3. Conclusions
4. Experimental
4.1. Materials and General Details
4.2. Synthesis of Complexes 1–4
4.3. X-ray Crystallography
Supplementary Materials
Author Contributions
Funding
Informed Consent Statement
Acknowledgments
Conflicts of Interest
Sample Availability
References
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Bond Lengths | ||||||
---|---|---|---|---|---|---|
Zn(1)-O(5) | 2.0372(12) | Zn(1)-O(1)#1 | 2.0489(12) | |||
Zn(1)-O(2) | 2.0388(11) | Zn(1)-N(1) | 2.0338(14) | |||
Bond angles | ||||||
N(1)-Zn(1)-O(5) | 101.93(5) | O(2)-Zn(1)-O(6)#1 | 87.85(5) | |||
N(1)-Zn(1)-O(2) | 100.22(5) | N(1)-Zn(1)-O(1)#1 | 98.73(5) | |||
O(5)-Zn(1)-O(2) | 89.35(5) | O(5)-Zn(1)-O(1)#1 | 88.98(5) | |||
N(1)-Zn(1)-O(6)#1 | 97.36(6) | O(2)-Zn(1)-O(1)#1 | 160.91(5) | |||
O(5)-Zn(1)-O(6)#1 | 160.70(6) | O(6)#1-Zn(1)-O(1)#1 | 87.47(5) | |||
Intermolecular interactions | H⋯A (Å) | D⋯A (Å) | D-H (Å) | >D-H⋯A (°) | ||
C18-H18⋯Cg(1) | 3.395 | 4.273(3) | 0.950 | 154.63 | ||
C18-H18⋯O8 | 2.598(2) | 3.467(3) | 0.950 | 152.31 | ||
π⋯π interactions | ||||||
Cg(I)⋯Cg(J) | Cg⋯Cg a | α b | β, γ c | Cg(I)_Perp,Cg(J)_Perp d | Slippage e | |
Cg(2)⋯Cg(2) | 3.5075(10) | 0 | 16.5, 16.5 | 3.3638(7), 3.3639(7) | 0.994 | |
Cg(2)⋯Cg(3) | 3.7861(10) | 10.37(8) | 31.1, 20.7 | 3.5410(7), 3.2430(7) | - |
Monomer | ||||||
---|---|---|---|---|---|---|
Bond lengths | ||||||
Zn(1A)-O(1A) | 2.001(3) | Zn(1A)-N(3A) | 2.154(3) | |||
Zn(1A)-O(5A) | 2.052(3) | Zn(1A)-O(9A) | 2.184(3) | |||
Zn(1A)-N(1A) | 2.140(3) | Zn(1A)-O(10A) | 2.257(3) | |||
Bond angles | ||||||
O(1A)-Zn(1A)-O(5A) | 117.34(11) | N(1A)-Zn(1A)-O(9A) | 91.03(11) | |||
O(1A)-Zn(1A)-N(1A) | 91.70(12) | N(3A)-Zn(1A)-O(9A) | 89.91(10) | |||
O(5A)-Zn(1A)-N(1A) | 88.62(11) | O(1A)-Zn(1A)-O(10A) | 151.96(10) | |||
O(1A)-Zn(1A)-N(3A) | 92.36(11) | O(5A)-Zn(1A)-O(10A) | 90.69(10) | |||
O(5A)-Zn(1A)-N(3A) | 88.51(11) | N(1A)-Zn(1A)-O(10A) | 88.07(11) | |||
N(1A)-Zn(1A)-N(3A) | 175.79(12) | N(3A)-Zn(1A)-O(10A) | 88.89(10) | |||
O(1A)-Zn(1A)-O(9A) | 92.89(10) | O(9A)-Zn(1A)-O(10A) | 59.09(9) | |||
O(5A)-Zn(1A)-O(9A) | 149.77(11) | |||||
TA value (°) | ATA value (°) | |||||
O(10A)-Cg(3)-Cg(4)-N(1A) | 46.72 | 58.41 | ||||
N(3A)-Cg(3)-Cg(4)-O(5A) | 64.48 | |||||
O(9A)-Cg(3)-Cg(4)-O(1A) | 64.04 | |||||
Dimer | ||||||
Bond lengths | ||||||
Zn(1B)-O(5B) | 2.025(3) | Zn(1B)-N(1B) | 2.153(3) | |||
Zn(1B)-O(6B)#1 | 2.034(3) | Zn(1B)-O(2B) | 2.271(3) | |||
Zn(1B)-O(1B) | 2.140(3) | Zn(1B)⋯Zn(1B) | 3.9893(6) | |||
Zn(1B)-N(3B) | 2.151(3) | |||||
Bond angles | ||||||
O(5B)-Zn(1B)-O(6B)#1 | 125.03(11) | O(1B)-Zn(1B)-N(1B) | 93.02(11) | |||
O(5B)-Zn(1B)-O(1B) | 145.44(11) | N(3B)-Zn(1B)-N(1B) | 176.78(12) | |||
O(6B)#1-Zn(1B)-O(1B) | 89.46(11) | O(5B)-Zn(1B)-O(2B) | 86.09(10) | |||
O(5B)-Zn(1B)-N(3B) | 88.48(11) | O(6B)#1-Zn(1B)-O(2B) | 148.82(11) | |||
O(6B)#1-Zn(1B)-N(3B) | 89.27(12) | O(1B)-Zn(1B)-O(2B) | 59.55(10) | |||
O(1B)-Zn(1B)-N(3B) | 90.17(11) | N(3B)-Zn(1B)-O(2B) | 93.82(11) | |||
O(5B)-Zn(1B)-N(1B) | 89.12(11) | N(1B)-Zn(1B)-O(2B) | 88.17(11) | |||
O(6B)#1-Zn(1B)-N(1B) | 90.34(12) | |||||
Intramolecular interactions | H⋯A (Å) | D⋯A (Å) | D-H (Å) | >D-H⋯A (°) | ||
O(6A)-H(6A)⋯O(2A) | 1.723 | 2.503(4) | 0.840 | 153.7 | ||
π⋯ π interactions | ||||||
Cg(I)⋯Cg(J) | Cg⋯Cg a | α b | β, γ c | Cg(I)_Perp, Cg(J)_Perp d | Slippage e | |
Cg(1)⋯Cg(2) | 3.884(2) | 1.7(2) | 15.1, 16.1 | 3.7307(17), 3.7493(17) | - | |
TA value (°) | ATA value (°) | |||||
N(3B)-Cg(5)-Cg(6)-O(5B) | 68.38 | 58.81 | ||||
O(1B)-Cg(5)-Cg(6)-O(6B) | 62.50 | |||||
O(2B)-Cg(5)-Cg(6)-N(1B) | 45.55 |
Intermolecular Interactions. | H⋯A (Å) | D⋯A (Å) | D-H (Å) | >D-H⋯A (°) | ||
---|---|---|---|---|---|---|
N(2A)-H(2AA)⋯O(14A) | 2.07 | 2.934(4) | 0.88 | 168.4 | ||
N(2A)-H(2BA)⋯O(9A) | 2.05 | 2.903(4) | 0.88 | 164 | ||
N(4A)-H(4AA)⋯O(13A) | 2.04 | 2.921(4) | 0.88 | 176.1 | ||
N(4A)-H(4BA)⋯O(2B) | 2.02 | 2.855(4) | 0.88 | 157 | ||
N(2B)-H(2BA)⋯O(10B) | 1.99 | 2.858(4) | 0.88 | 166.8 | ||
N(2B)-H(2BB)⋯O(12A) | 2.46 | 3.268(5) | 0.88 | 153.6 | ||
N(4B)-H(4BA)⋯O(9B) | 2.05 | 2.913(4) | 0.88 | 165.9 | ||
N(4B)-H(4BB)⋯O(10A) | 2.01 | 2.868(4) | 0.88 | 164.7 | ||
O(1W)-H(1WO)⋯O(2A) | 2.10 | 2.900(6) | 0.84 | 160.1 | ||
π⋯π interactions | ||||||
Cg(I)⋯Cg(J) | Cg⋯Cg a | α b | β, γ c | Cg(I)_Perp, Cg(J)_Perp d | Slippage e | |
Cg(7)⋯Cg(6) | 3.445(2) | 1.24(18) | 10.2, 9.0 | 3.4022(16), 3.3905(14) | - | |
Cg(7)⋯Cg(3) | 3.468(2) | 3.01(18) | 13.6, 15.4 | 3.3432(16), 3.3710(14) | - | |
Cg(6)⋯Cg(5) | 3.729(2) | 4.64(17) | 25.5, 22.5 | 3.4456(14), 3.3670(15) | - | |
Cg(5)⋯Cg(4) | 3.561(2) | 2.91(18) | 16.2, 18.6 | 3.3740(15), 3.4202(16) | - | |
Cg(4)⋯Cg(3) | 3.645(2) | 2.60(18) | 24.2, 21.7 | 3.3852(16), 3.3244(14) | - |
Molecule A | |||||
---|---|---|---|---|---|
Bond lengths | |||||
Cd(1A)-O(2A) | 2.285(2) | Cd(1A)-N(2A) | 2.322(3) | ||
Cd(1A)-O(5A) | 2.330(2) | Cd(1A)-O(6A)#1 | 2.395(2) | ||
Cd(1A)-O(5A)#1 | 2.482(2) | Cd(1A)-O(1A) | 2.485(2) | ||
Cd(1A)-N(1A) | 2.332(3) | Cd(1A)⋯Cd(1A) | 3.7820(5) | ||
Bond angles | |||||
O(2A)-Cd(1A)-N(2A) | 93.46(9) | N(2A)-Cd(1A)-O(5A)#1 | 92.29(8) | ||
O(2A)-Cd(1A)-O(5A) | 149.25(7) | O(5A)-Cd(1A)-O(5A)#1 | 76.42(8) | ||
N(2A)-Cd(1A)-O(5A) | 87.09(8) | N(1A)-Cd(1A)-O(5A)#1 | 90.58(8) | ||
O(2A)-Cd(1A)-N(1A) | 89.75(9) | O(6A)#1-Cd(1A)-O(5A)#1 | 53.41(7) | ||
N(2A)-Cd(1A)-N(1A) | 172.17(9) | O(2A)-Cd(1A)-O(1A) | 54.75(7) | ||
O(5A)-Cd(1A)-N(1A) | 86.51(8) | N(2A)-Cd(1A)-O(1A) | 87.86(8) | ||
O(2A)-Cd(1A)-O(6A)#1 | 80.79(7) | O(5A)-Cd(1A)-O(1A) | 94.61(7) | ||
N(2A)-Cd(1A)-O(6A)#1 | 95.65(8) | N(1A)-Cd(1A)-O(1A) | 88.17(8) | ||
O(5A)-Cd(1A)-O(6A)#1 | 129.79(7) | O(6A)#1-Cd(1A)-O(1A) | 135.54(7) | ||
O(2A)-Cd(1A)-O(5A)#1 | 134.18(7) | O(5A)#1-Cd(1A)-O(1A) | 171.00(7) | ||
Molecule B | |||||
Bond lengths | |||||
Cd(1B)-O(5B) | 2.265(2) | Cd(1B)-N(1B) | 2.318(3) | ||
Cd(1B)-O(6B)#2 | 2.317(2) | Cd(1B)-N(2B) | 2.335(3) | ||
Cd(1B)-O(1B) | 2.366(2) | Cd(1B)-O(2B) | 2.367(2) | ||
Cd(1B)-O(6B) | 2.718(2) | Cd(1B)⋯Cd(1B) | 3.9452(6) | ||
Bond angles | |||||
O(5B)-Cd(1B)-O(6B)#2 | 127.84(8) | N(1B)-Cd(1B)-O(1B) | 93.92(8) | ||
O(5B)-Cd(1B)-N(1B) | 96.03(9) | N(2B)-Cd(1B)-O(1B) | 86.04(8) | ||
O(6B)#2-Cd(1B)-N(1B) | 85.79(8) | O(5B)-Cd(1B)-O(2B) | 85.45(8) | ||
O(5B)-Cd(1B)-N(2B) | 88.90(8) | O(6B)#2-Cd(1B)-O(2B) | 145.20(8) | ||
O(6B)#2-Cd(1B)-N(2B) | 86.31(8) | N(1B)-Cd(1B)-O(2B) | 102.18(9) | ||
N(1B)-Cd(1B)-N(2B) | 172.09(9) | N(2B)-Cd(1B)-O(2B) | 84.33(9) | ||
O(5B)-Cd(1B)-O(1B) | 141.05(7) | O(1B)-Cd(1B)-O(2B) | 55.62(7) | ||
O(6B)#2-Cd(1B)-O(1B) | 90.36(8) | ||||
π⋯ π interactions | |||||
Cg(I)⋯Cg(J) | Cg⋯Cg a | α b | β, γ c | Cg(I)_Perp, Cg(J)_Perp d | Slippage e |
Cg(1)⋯Cg(2) | 3.7430 | 16.0 | 25.0, 10.4 | 3.6813, 3.3912 | - |
Cg(3)⋯Cg(4) | 3.8415 | 13.0 | 21.2, 18.6 | 3.6418, 3.5810 | - |
Molecule A | |||||
Bond lengths | |||||
Cd(1A)-N(3A) | 2.307(3) | Cd(1A)-O(6A)#1 | 2.360(2) | ||
Cd(1A)-N(1A) | 2.331(3) | Cd(1A)-O(1A) | 2.427(3) | ||
Cd(1A)-O(5A) | 2.337(2) | Cd(1A)-O(5A)#1 | 2.524(2) | ||
Cd(1A)-O(2A) | 2.354(2) | Cd(1A)⋯Cd(1A) | 3.8026(6) | ||
Bond angles | |||||
N(3A)-Cd(1A)-N(1A) | 173.41(9) | N(1A)-Cd(1A)-O(1A) | 85.03(9) | ||
N(3A)-Cd(1A)-O(5A) | 87.98(8) | O(5A)-Cd(1A)-O(1A) | 92.34(8) | ||
N(1A)-Cd(1A)-O(5A) | 85.46(8) | O(2A)-Cd(1A)-O(1A) | 54.32(8) | ||
N(3A)-Cd(1A)-O(2A) | 93.79(8) | O(6A)#1-Cd(1A)-O(1A) | 136.98(8) | ||
N(1A)-Cd(1A)-O(2A) | 91.36(9) | N(3A)-Cd(1A)-O(5A)#1 | 90.99(8) | ||
O(5A)-Cd(1A)-O(2A) | 146.66(8) | N(1A)-Cd(1A)-O(5A)#1 | 88.15(8) | ||
N(3A)-Cd(1A)-O(6A)#1 | 91.19(8) | O(5A)-Cd(1A)-O(5A)#1 | 77.08(8) | ||
N(1A)-Cd(1A)-O(6A)#1 | 93.53(8) | O(2A)-Cd(1A)-O(5A)#1 | 136.07(7) | ||
O(5A)-Cd(1A)-O(6A)#1 | 130.48(8) | O(6A)#1-Cd(1A)-O(5A)#1 | 53.42(7) | ||
O(2A)-Cd(1A)-O(6A)#1 | 82.81(8) | O(1A)-Cd(1A)-O(5A)#1 | 167.86(8) | ||
N(3A)-Cd(1A)-O(1A) | 94.64(9) | ||||
Molecule B | |||||
Bond lengths | |||||
Cd(1B)-O(2B)#2 | 2.306(2) | Cd(1B)-O(5B) | 2.362(2) | ||
Cd(1B)-N(3B) | 2.321(2) | Cd(1B)-O(6B) | 2.411(2) | ||
Cd(1B)-O(1B) | 2.328(2) | Cd(1B)-O(2B) | 2.572(2) | ||
Cd(1B)-N(1B) | 2.329(3) | Cd(1B)⋯Cd(1B) | 3.7838(6) | ||
Bond angles | |||||
O(2B)#2-Cd(1B)-N(3B) | 86.45(8) | N(3B)-Cd(1B)-O(6B) | 86.89(8) | ||
O(2B)#2-Cd(1B)-O(1B) | 131.21(8) | O(1B)-Cd(1B)-O(6B) | 137.68(8) | ||
N(3B)-Cd(1B)-O(1B) | 92.87(9) | N(1B)-Cd(1B)-O(6B) | 91.31(8) | ||
O(2B)#2-Cd(1B)-N(1B) | 86.99(8) | O(5B)-Cd(1B)-O(6B) | 54.62(7) | ||
N(3B)-Cd(1B)-N(1B) | 173.17(9) | O(2B)#2-Cd(1B)-O(2B) | 78.31(8) | ||
O(1B)-Cd(1B)-N(1B) | 92.89(9) | N(3B)-Cd(1B)-O(2B) | 91.92(8) | ||
O(2B)#2-Cd(1B)-O(5B) | 145.66(8) | O(1B)-Cd(1B)-O(2B) | 52.93(8) | ||
N(3B)-Cd(1B)-O(5B) | 91.89(8) | N(1B)-Cd(1B)-O(2B) | 88.63(8) | ||
O(1B)-Cd(1B)-O(5B) | 83.13(8) | O(5B)-Cd(1B)-O(2B) | 136.03(7) | ||
N(1B)-Cd(1B)-O(5B) | 92.44(8) | O(6B)-Cd(1B)-O(2B) | 169.35(7) | ||
O(2B)#2-Cd(1B)-O(6B) | 91.05(8) | ||||
π⋯ π interactions | |||||
Cg(I)⋯Cg(J) | Cg⋯Cg a | α b | β, γ c | Cg(I)_Perp, Cg(J)_Perp d | Slippage e |
Cg(1)⋯Cg(1) | 3.6090(19) | 1 | 14.9 | 3.4870(14) | - |
Cg(2)⋯Cg(2) | 3.6435(18) | 0 | 18.3 | 3.4597(13) | 1.142 |
Cg(3)⋯Cg(3) | 3.7740(19) | 1 | 24.4 | 3.4372(14) | - |
Cg(4)⋯Cg(4) | 3.606(2) | 3 | 2.5 | 3.6021(16), 3.6023(16) | - |
Intermolecular Interactions | H⋯A (Å) | D⋯A (Å) | D-H (Å) | >D-H⋯A (°) | ||
---|---|---|---|---|---|---|
C6B-H6BB⋯O10A | 2.45 | 3.24(1) | 0.99 | 135.9 | ||
C14B-H14B⋯O10A | 2.497 | 3.06(1) | 0.99 | 115.7 | ||
C25A-H25A⋯O2A | 2.241 | 3.190(5) | 0.95 | 177.2 | ||
C27B-H27B⋯O2B | 2.365 | 3.228(5) | 0.95 | 150.8 | ||
C30A-H30A⋯O6A | 2.371 | 3.317(5) | 0.98 | 161.9 | ||
C30B-H30E⋯O5B | 2.480 | 3.423(6) | 0.98 | 161.3 | ||
π⋯ π interactions | ||||||
Cg(I)⋯Cg(J) | Cg⋯Cga | α b | β, γ c | Cg(I)_Perp, Cg(J)_Perp d | Slippage e | |
Cg(1)⋯Cg(7) | 3.8236 | 9.0 | 25.6, 17.1 | 3.6555, 3.4478 | - | |
Cg(5)⋯Cg(6) | 3.7876 | 1.0 | 29.0, 28.4 | 3.3325, 3.3129 | - | |
Cg(6)⋯Cg(6) | 3.5058 | 0 | 18.3, 18.3 | 3.3287, 3.3287 | 1.100 |
Intermolecular Interactions. | H⋯A (Å) | D⋯A (Å) | D-H (Å) | >D-H⋯A (°) | ||
---|---|---|---|---|---|---|
N2A-H2AA⋯O10A | 1.997 | 2.873(3) | 0.88 | 174.1 | ||
N2A-H2AB⋯O4A | 2.161 | 2.909(4) | 0.88 | 142.6 | ||
N4A-H4AA⋯O9A | 2.046 | 2.899(3) | 0.88 | 163.1 | ||
N4A-H4AB⋯O5B | 2.015 | 2.849(3) | 0.88 | 157.8 | ||
N4B-H4BA⋯O9B | 2.050 | 2.928(4) | 0.88 | 175.7 | ||
N4B-H4BB⋯O1W | 2.172 | 2.980(8) | 0.88 | 152.7 | ||
N2B-H2BA⋯O10B | 2.011 | 2.874(4) | 0.88 | 166.2 | ||
N2B-H2BB⋯O2A | 2.022 | 2.832(3) | 0.88 | 152.5 | ||
C26A-H26A⋯O5B | 2.418 | 3.315(4) | 0.95 | 157.3 | ||
π⋯π interactions | ||||||
Cg(I)⋯Cg(J) | Cg⋯Cg a | α b | β, γ c | Cg(I)_Perp, Cg(J)_Perp d | Slippage e | |
Cg(8)⋯Cg(7) | 3.560(2) | 6.19(18) | 8.2, 13.4 | 3.4625(14), 3.5233(17) | - | |
Cg(5)⋯Cg(6) | 3.824(2) | 2.39(16) | 26.2, 27.7 | 3.3857(14), 3.4303(13) | - | |
Cg(6)⋯Cg(7) | 3.534(2) | 1.95(17) | 17.3, 15.6 | 3.4046(13), 3.3746(17) | - |
Sample | λex | λmax-em | Δλ | ϕs |
---|---|---|---|---|
1 | 263 | 354 | 9774 | 0.74 |
2 | 225 225 * 251 * | 344 344 * 318 * | 15,375 15,375 8,394 | 0.01 0.03 0.02 |
3 | 315 | 355 | 3,577 | 0.47 |
4 | 226 | 347 | 15,429 | 0.09 |
1 | 2 | |
---|---|---|
Empirical formula | C46H34ZnN2O18 | C130H108Zn4N16O50 |
Formula weight | 1033.49 | 2955.80 |
T (K) | 100(2) | 100(2) |
Wavelength (Å) | 0.71073 | 0.71073 |
System, space group | Triclinic, P-1 | Triclinic, P-1 |
Unit cell dimensions | ||
a (Å) | 8.2648(5) | 10.8798(6) |
b (Å) | 11.5381(6) | 16.9461(8) |
c (Å) | 11.7350(7) | 17.3401(9) |
α (°) | 103.454(2) | 84.455(2) |
β (°) | 90.849(2) | 80.089(2) |
γ (°) | 105.143(2) | 77.457(2) |
V (Å3) | 1047.14(11) | 3068.3(3) |
Z | 1 | 1 |
Dcalc (g cm3) | 1.639 | 1.600 |
µ (mm−1) | 1.231 | 0.878 |
F (000) | 528 | 1520 |
Crystal size (mm3) | 0.180 × 0.120 × 0.090 | 0.100 × 0.080 × 0.040 |
hkl ranges | −13 ≤ h ≤ 13 −18 ≤ k ≤ 18 −18 ≤ l ≤ 18 | −15 ≤ h ≤ 15 −24 ≤ k ≤ 24 −24 ≤ l ≤ 24 |
θ range (°) | 1.886 to 34.487 | 2.076 to 30.569 |
Reflections collected/ unique/[Rint] | 47884/8790/ [Rint] = 0.0343 | 96200/18771/ [R(int) = 0.01031] |
Completeness to θ (%) | 99.7 | 99.9 |
Absorption Correction | Semi-empirical from equivalents | Semi-empirical from equivalents |
Max. and min. transmis. | 0.7468 and 0.6880 | 0.7461 and 0.6818 |
Refinement method | Full matrix least-squares on |F|2 | Full-matrix least-squares on |F|2 |
Data/restrains/parameters | 8790/0/308 | 18771/1/902 |
Goodness of fit (GOF) on |F|2 | 1.077 | 1.074 |
Final R indices [I>2σ(I)] | R1 = 0.0384, wR2 = 0.1025 | R1 = 0.0628, wR2 = 0.1442 |
R indices (all data) | R1 = 0.0469 wR2 = 0.1102 | R1 = 0.1404, wR2 = 0.1947 |
Extinction coefficient | n/a | n/a |
Largest. Diff. Peak and hole (e Å−3) | 1.540 and −0.544 | 2.970 and −1.091 |
3 | 4 | |
---|---|---|
Empirical formula | C60H48Cd2N4O20 | C113H92Cd4N16O41 |
Formula weight | 1369.82 | 2779.62 |
T (K) | 100(2) | 100(2) |
Wavelength (Å) | 0.71073 | 0.71073 |
System, space group | Triclinic, P-1 | Monoclinic, P2/c |
Unit cell dimensions | ||
a (Å) | 10.2552(6) | 15.4163(10) |
b (Å) | 11.9963(7) | 17.3028(12) |
c (Å) | 24.7728(15) | 22.9004(17) |
α (°) | 82.798(2) | 90 |
β (°) | 89.674(2) | 105.565(2) |
γ (°) | 65.1870(10) | 90 |
V (Å3) | 2740.8(3) | 5884.55 |
Z | 2 | 2 |
Dcalc (g cm3) | 1.660 | 1.569 |
µ (mm−1) | 0.862 | 0.806 |
F (000) | 1384 | 2804 |
Crystal size (mm3) | 0.131 × 0.092 × 0.042 | 0.400 × 0.120 × 0.040 |
hkl ranges | −13 ≤ h ≤ 13 −15 ≤ k ≤ 15 −32 ≤ l ≤ 32 | −22 ≤ h ≤ 21 0 ≤ k ≤ 25 0 ≤ l ≤ 33 |
θ range (°) | 2.191 to 27.526 | 2.190 to 31.067 |
Reflections collected/ unique/[Rint] | 75664/12559/ [Rint] = 0.0750 | 18818/18818/ [R(int) = 0.0751] |
Completeness to θ (%) | 99.9 | 99.8 |
Absorption Correction | Semi-empirical from equivalents | Semi-empirical from equivalents |
Max. and min. transmis. | 0.7455 and 0.6770 | 0.7454 and 0.6631 |
Refinement method | Full matrix least-squares on |F|2 | Full-matrix least-squares on |F|2 |
Data/restrains/parameters | 12559/0/788 | 18818/10/776 |
Goodness of fit (GOF) on |F|2 | 1.082 | 1.052 |
Final R indices [I > 2σ(I)] | R1 = 0.0404, wR2 = 0.0814 | R1 = 0.0428, wR2 = 0.1115 |
R indices (all data) | R1 = 0.0634, wR2 = 0.0888 | R1 = 0.0833, wR2 = 0.1439 |
Extinction coefficient | n/a | n/a |
Largest. Diff. Peak and hole (e Å−3) | 1.087 and −1.028 | 2.986 and −1.223 |
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Sánchez-Férez, F.; Rius-Bartra, J.M.; Ayllón, J.A.; Calvet, T.; Font-Bardia, M.; Pons, J. Tuning Photophysical Properties by p-Functional Groups in Zn(II) and Cd(II) Complexes with Piperonylic Acid. Molecules 2022, 27, 1365. https://doi.org/10.3390/molecules27041365
Sánchez-Férez F, Rius-Bartra JM, Ayllón JA, Calvet T, Font-Bardia M, Pons J. Tuning Photophysical Properties by p-Functional Groups in Zn(II) and Cd(II) Complexes with Piperonylic Acid. Molecules. 2022; 27(4):1365. https://doi.org/10.3390/molecules27041365
Chicago/Turabian StyleSánchez-Férez, Francisco, Joaquim Mª Rius-Bartra, José A. Ayllón, Teresa Calvet, Mercè Font-Bardia, and Josefina Pons. 2022. "Tuning Photophysical Properties by p-Functional Groups in Zn(II) and Cd(II) Complexes with Piperonylic Acid" Molecules 27, no. 4: 1365. https://doi.org/10.3390/molecules27041365