New BEDT-TTF Radical Cation Salt with Mixed Anions: α'-[BEDT-TTF]2[CuBr2]0.4[CuCl2]0.6
Abstract
:1. Introduction
2. Results and Discussion
2.1. Preparation
2.2. Molecular Structure of Cation and Anion Moieties of 1
Formula | C20H16Br0.8Cl1.2CuS16 |
Formula weight | 938.85 |
Crystal size (mm) | 0.16 × 0.16 × 0.02 |
Crystal system | monoclinic |
Space group | P2/c |
a (Å) | 7.8124(14) |
b (Å) | 6.6564(11) |
c (Å) | 30.444(6) |
β (º) | 96.062(2) |
V (Å3) | 1574.3(5) |
Z | 2 |
Dcalc (g cm−3) | 1.981 |
F(000) | 938 |
μ(Mo- Kα) (mm−1) | 2.878 |
T (K) | 93 |
Measured 2 θ range (°) | 6.16–54.94 |
No. of reflections collected | 12296 |
Independent reflections | 3598 |
No. of reflections with I > 2σ(I) | 3031 |
R (I > 2σ(I)) a | 0.0349 |
Rw (all data) b | 0.0747 |
Bond | Bond length | Bond | Bond length |
---|---|---|---|
C(1)–C(2) | 1.336(4) | C(3)–C(4) | 1.351(3) |
C(5)–C(6) | 1.353(3) | S(1)–C(1) | 1.732(3) |
S(2)–C(1) | 1.737(2) | S(3)–C(2) | 1.740(2) |
S(4)–C(2) | 1.743(3) | S(1)–C(3) | 1.755(2) |
S(2)–C(4) | 1.753(3) | S(3)–C(5) | 1.748(3) |
S(4)–C(6) | 1.757(3) | S(5)–C(3) | 1.748(3) |
S(6)–C(4) | 1.742(3) | S(7)–C(5) | 1.742(3) |
S(8)–C(6) | 1.743(3) | ||
Bond | Bond angle | Bond | Bond Angle |
S(1)–C(1)–C(2) | 122.48(19) | S(2)–C(1)–C(2) | 122.66(19) |
S(3)–C(2)–C(1) | 123.02(19) | S(4)–C(2)–C(1) | 122.19(19) |
S(1)–C(1)–S(2) | 114.84(14) | S(3)–C(2)–S(4) | 114.74(14) |
S(1)–C(3)–C(4) | 116.50(19) | S(2)–C(4)–C(3) | 116.75(19) |
S(3)–C(2)–C(1) | 123.02(19) | S(4)–C(2)–C(1) | 122.19(19) |
C(1)–S(1)–C(3) | 95.38(12) | C(1)–S(2)–C(4) | 95.18(12) |
C(2)–S(3)–C(5) | 94.97(12) | C(2)–S(4)–C(6) | 95.31(12) |
C(3)–C(4)–S(6) | 128.6(2) | C(4)–C(3)–S(5) | 127.97(19) |
C(5)–C(6)–S(8) | 128.8(2) | C(6)–C(5)–S(7) | 125.0(2) |
2.3. Crystal Structure of 1
2.4. Calculated Band Structure of 1
Interaction | S | Interaction | S |
a1 | −13.1 | b1 | 1.6 |
a2 | −8.1 | b2 | −0.33 |
b3 | −0.73 |
2.5. Electrical Resistivity of 1
3. Experimental Section
3.1. Materials
3.2. Preparation of α'-[BEST-TTF]2(CuBr2)0.4(CuCl2)0.6
3.3. Crystal Structure Determination
3.4. Overlap Integral Calculation
3.5. Electrical Resistivity
4. Conclusions
Acknowledgments
Conflict of Interest
References
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Kubo, K.; Yamashita, M. New BEDT-TTF Radical Cation Salt with Mixed Anions: α'-[BEDT-TTF]2[CuBr2]0.4[CuCl2]0.6. Crystals 2012, 2, 284-293. https://doi.org/10.3390/cryst2020284
Kubo K, Yamashita M. New BEDT-TTF Radical Cation Salt with Mixed Anions: α'-[BEDT-TTF]2[CuBr2]0.4[CuCl2]0.6. Crystals. 2012; 2(2):284-293. https://doi.org/10.3390/cryst2020284
Chicago/Turabian StyleKubo, Kazuya, and Masahiro Yamashita. 2012. "New BEDT-TTF Radical Cation Salt with Mixed Anions: α'-[BEDT-TTF]2[CuBr2]0.4[CuCl2]0.6" Crystals 2, no. 2: 284-293. https://doi.org/10.3390/cryst2020284