I62− Anion Composed of Two Asymmetric Triiodide Moieties: A Competition between Halogen and Hydrogen Bond
Abstract
:1. Introduction
2. Results and Discussion
2.1. Crystal Structure
Atoms | Distance | Atoms | Distance |
---|---|---|---|
I1–I2 | 3.1778(4) | I2–I3 | 2.7739(4) |
I3–I3' | 3.5017(2) | N1–C1 | 1.500(6) |
C1–C2 | 1.516(6) | C2–C3 | 1.537(7) |
C3–C4 | 1.526(6) | C4–C4'' | 1.528(9) |
I1–I2–I3 | 178.34(2) | I2–I3–I3' | 163.36(2) |
N1–C1–C2–C3 | −176.8(4) | C1–C2–C3–C4 | 179.0(4) |
C2–C3–C4–C4'' | −177.5(5) | - | - |
D―H∙∙∙A | D―H | H∙∙∙A | D∙∙∙A | < (DHA) |
---|---|---|---|---|
N1―H12∙∙∙I1 | 0.885(8) | 2.727(13) | 3.592(4) | 166(4) |
N1―H11∙∙∙I1' | 0.893(8) | 2.810(12) | 3.688(4) | 168(4) |
N1―H13∙∙∙I1'' | 0.891(8) | 2.93(3) | 3.653(5) | 139(4) |
2.2. Spectrosopy
3. Experimental
Empirical formula | C8H22I6N2 |
---|---|
Formula weight | 907.68 |
T/K | 100(1) |
Crystal system / Space group | triclinic/P-1 |
a (Å) | 6.20008(14) |
b (Å) | 7.0452(2) |
c (Å) | 12.5770(3) |
α (°) | 76.531(2) |
β (°) | 78.842(2) |
γ (°) | 84.574(2) |
V (Å3)/Z | 523.46(2)/1 |
μ (mm−1) | 8.888 |
Absorption correction | analytical |
Tmin./Tmax. | 0.102/0.850 |
Reflections*/reflections (I > 2σ(I)) | 5489/5185 |
θ range (°) | 2.98–28.99 |
R(F)[I > 2σ(I)]/wR(F2) [all data] | 0.0341/0.0888 |
Parameters / restraints / completeness | 87/9/100% |
Δρmax./Δρmin (e·Å−3 ) | 1.530/−1.058 |
CCDC-number | 864870 |
4. Conclusions
Acknowledgments
Conflicts of Interest
References
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Van Megen, M.; Reiss, G.J. I62− Anion Composed of Two Asymmetric Triiodide Moieties: A Competition between Halogen and Hydrogen Bond. Inorganics 2013, 1, 3-13. https://doi.org/10.3390/inorganics1010003
Van Megen M, Reiss GJ. I62− Anion Composed of Two Asymmetric Triiodide Moieties: A Competition between Halogen and Hydrogen Bond. Inorganics. 2013; 1(1):3-13. https://doi.org/10.3390/inorganics1010003
Chicago/Turabian StyleVan Megen, Martin, and Guido J. Reiss. 2013. "I62− Anion Composed of Two Asymmetric Triiodide Moieties: A Competition between Halogen and Hydrogen Bond" Inorganics 1, no. 1: 3-13. https://doi.org/10.3390/inorganics1010003