Structures and Properties of New Organic Molecule-Based Metals, (D)2BrC2H4SO3 [D = BEDT-TTF and BETS]
Abstract
:1. Introduction
2. Results and Discussion
2.1. Crystal Structures
2.1.1. Crystal Structure of β’’-β’’-(BEDT-TTF)2(BrC2H4SO3) (1)
2.1.2. Crystal Structure of β’’-β’’-(BETS)2(BrC2H4SO3) (2)
2.1.3. Crystal Structure of θ-(BETS)2(BrC2H4SO3) (3)
2.2. Electrical Resistivity
2.3. Magnetic Susceptibility
2.4. Band Structure Calculations
2.5. Electrical Resistivity under Pressure
3. Materials and Methods
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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1 | 2,083,397 |
2 | 2,088,144 |
Compound | 1 | 2 | 3 | 3 | 3 |
---|---|---|---|---|---|
Formula | C22H20O3S17Br | C22H20O3S9Se8Br | C22H20O3S9Se8Br | C22H20O3S9Se8Br | C22H20O3S9Se8Br |
Fw *1 | 957.32 | 1332.52 | 1267.52 | 1267.52 | 1267.52 |
Space Group | P | P | C2/c | C2/c | C2/c |
a (Å) | 5.8671(2) | 5.93509(18) | 35.850(2) | 35.686(2) | 35.633(2) |
b (Å) | 8.7790(2) | 8.8364(2) | 5.1587(3) | 5.1193(3) | 5.0986(4) |
c (Å) | 33.3201(7) | 34.0428(9) | 9.9900(6) | 9.9154(7) | 9.9154(7) |
α (°) | 89.076(6) | 88.939(6) | 90.0 | 90.0 | 90.0 |
β (°) | 85.469(6) | 85.697(6) | 93.346(7) | 92.695(7) | 92.673(7) |
γ (°) | 75.793(5) | 76.167(5) | 90.0 | 90.0 | 90.0 |
V (Å3) | 1658.53(9) | 1728.70(9) | 1844.38(19) | 1809.43(19) | 1798.1(2) |
Z | 2 | 2 | 2 | 2 | 2 |
T (K) | 150 | 150 | 290 | 150 | 110 |
dcalc (g·cm−1) | 1.917 | 2.560 | 2.399 | 2.446 | 2.461 |
μ (cm−1) *2 | 23.434 | 101.896 | 95.505 | 97.349 | 97.963 |
F(000) *3 | 966 | 1254 | 1254 | 1254 | 1254 |
2θ range (°) | 4–55 | 4–55 | 4–55 | 4–55 | 4–55 |
Total ref. | 16,127 | 16,694 | 8164 | 7936 | 8018 |
Unique ref. | 7559 | 7871 | 2110 | 2081 | 2063 |
Rint | 0.0325 | 0.0672 | 0.0733 | 0.0391 | 0.0431 |
Parameters | 407 | 395 | 118 | 118 | 118 |
R1 (I > 2σ(I)) | 0.032 | 0.049 | 0.063 | 0.051 | 0.059 |
wR2 (all data) | 0.089 | 0.158 | 0.205 | 0.138 | 0.166 |
S *4 | 1.009 | 1.042 | 1.060 | 1.119 | 1.088 |
Δρmax (e Å−3) | 1.49 | 1.94 | 1.18 | 2.18 | 2.20 |
Δρmin (e Å−3) | −0.72 | −1.73 | −0.62 | −1.92 | −2.06 |
CCDC number | 2,083,397 | 2,083,398 | 2,088,144 | 2,083,399 | 2,088,145 |
Salts | 1 | 2 | ||
---|---|---|---|---|
Layers | A | B | A | B |
p1 | −5.03 | −4.88 | −6.43 | −5.97 |
p2 | −0.36 | −0.06 | +2.53 | +3.50 |
r1 | −9.80 | −9.89 | −17.73 | −17.27 |
r2 | −10.74 | −9.60 | −18.70 | −16.87 |
s | −14.50 | −14.98 | −26.02 | −26.96 |
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Akutsu, H.; Koyama, Y.; Turner, S.S.; Nakazawa, Y. Structures and Properties of New Organic Molecule-Based Metals, (D)2BrC2H4SO3 [D = BEDT-TTF and BETS]. Magnetochemistry 2021, 7, 91. https://doi.org/10.3390/magnetochemistry7070091
Akutsu H, Koyama Y, Turner SS, Nakazawa Y. Structures and Properties of New Organic Molecule-Based Metals, (D)2BrC2H4SO3 [D = BEDT-TTF and BETS]. Magnetochemistry. 2021; 7(7):91. https://doi.org/10.3390/magnetochemistry7070091
Chicago/Turabian StyleAkutsu, Hiroki, Yuta Koyama, Scott S. Turner, and Yasuhiro Nakazawa. 2021. "Structures and Properties of New Organic Molecule-Based Metals, (D)2BrC2H4SO3 [D = BEDT-TTF and BETS]" Magnetochemistry 7, no. 7: 91. https://doi.org/10.3390/magnetochemistry7070091