Octafluorodirhenate(III) revisited: Solid-state preparation, characterization and multiconfigurational quantum chemical calculations Samundeeswari Mariappan Balasekaran†*, Tanya K. Todorova‡, Chien Thang Pham§, Thomas Hartmann#, Ulrich Abram§, Alfred P. Sattelberger†ǂ, Frederic Poineau† †
‡
Department of Chemistry, University of Nevada Las Vegas, Las Vegas, NV 89154, USA
Laboratoire de Chimie des Processus Biologiques, UMR 8229 CNRS, UPMC-Paris 6, Collège de France, 11 Place Marcelin Berthelot, 75231 Paris Cedex 05, France §
Institute of Chemistry and Biochemistry, Freie Universität Berlin, D-14195 Berlin, Germany #
Department of Engineering, University of Nevada Las Vegas, Las Vegas, NV 89154, USA ǂ
Argonne National Laboratory, Lemont, IL 60439, USA
Figure S1: UV-visible kinetic spectra of (NH4)2[Re2F8]·2H2O in H2O
Figure S2: Powder XRD pattern for (NH4)2[Re2F8]·2H2O, indexed a body-centered orthorhombic unit cell. Lattice parameters a (Å)
12.33616(37)
b (Å)
6.80835(19)
c (Å)
6.23664(19) 3
Cell Volume (Å ) Phase name
523.808(27) hkl_Phase (NH4)2Re2F8 2(H2O)
R-Bragg
1.024
Spacegroup
I222
Cell Mass
0.000
Wt% - Rietveld
0.000
Table S1: XRD-Powder diffraction pattern for (NH4)2[Re2F8]·2H2O
Nr
hkl
2θobs
2θcalc
∆ ob-calc
Normalized. Intensity
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34
(200) (110) (101) (011) (211) (310) (301) (020) (002) (400) (220) (121) (202) (112) (411) (321) (312) (501) (130) (402) (222) (031) (600_ (231) (013) (611) (303) (132) (431) (602) (701) (332) (323) (503)
14.31015 14.81401 15.87241 19.24628 24.07914 25.24254 25.89119 26.12205 28.56489 28.88598 29.91731 30.72495 32.10071 32.35229 34.96049 37.12367 38.51931 39.19717 40.33987 41.09254 41.86025 42.31117 44.01712 44.89766 45.58645 48.43728 49.04613 50.18953 52.05227 53.3076 53.99264 54.74566 56.42951 57.92934
14.34918 14.85066 15.91145 19.28594 24.12087 25.28373 25.93468 26.15754 28.60481 28.92976 29.95835 30.76508 32.1405 32.37732 35.00566 37.16695 38.54246 39.23968 40.37971 41.13548 41.8983 42.34923 44.00905 44.93927 45.59164 48.46235 49.06679 50.22976 52.10141 53.33231 54.03247 54.73793 56.44315 57.96804
-0.03903 -0.03665 -0.03904 -0.03966 -0.04173 -0.04119 -0.04349 -0.03549 -0.03992 -0.04378 -0.04104 -0.04013 -0.03979 -0.02503 -0.04517 -0.04328 -0.02315 -0.04251 -0.03984 -0.04294 -0.00805 -0.03806 0.00807 -0.04161 -0.00519 -0.02507 -0.02066 -0.04023 -0.04914 -0.02471 -0.03983 0.00773 -0.01364 -0.0387
87 16 78 9 37 5 50 8 9 23 10 17 27 5 12 10 11 25 34 55 3 25 16 32 9 15 19 25 10 26 23 37 5 22
Figure S3: IR spectrum of (NH4)2[Re2F8]·2H2O
