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Crystallography:
All single crystal X-ray diffraction data were collected on a Bruker Apex II system
equipped with an Oxford nitrogen cryostream operating at 150 K. Crystals were mounted
under paratone on a glass fiber. Data processing was performed using the Apex II suite,
and an absorption correction performed with SADABS. Structure solution (Direct
Methods) and refinement were carried out using SHELX97.
Tables presenting complete crystallographic parameters, bond distances/angles and
atomic coordinates are presented below:
Table 1. Crystal data and structure refinement for (n-Bu4N)2Tc2Br8·4[(CH3)2CO]
Temperature
150(2) K
Wavelength
0.71073 Å
Crystal system
Monoclinic
Space group
P2(1)/n
Unit cell dimensions
a = 13.8959(8) Å
= 90°.
b = 15.2597(9) Å
= 109.1070(10)°.
c = 15.5741(9) Å
 = 90°.
Volume
3120.5(3) Å3
Z
4
Density (calculated)
1.652 Mg/m3
Absorption coefficient
5.600 mm-1
F(000)
1544
Theta range for data collection
1.71 to 20.95°.
Index ranges
-13<=h<=12, -15<=k<=6, -14<=l<=15
Reflections collected
5630
Independent reflections
2907 [R(int) = 0.0197]
Completeness to theta = 20.95°
87.5 %
Refinement method
Full-matrix least-squares on F2
Data / restraints / parameters
2907 / 1 / 280
Goodness-of-fit on
F2
1.008
Final R indices [I>2sigma(I)]
R1 = 0.0280, wR2 = 0.0664
R indices (all data)
R1 = 0.0365, wR2 = 0.0696
Largest diff. peak and hole
0.612 and -0.548 e.Å-3
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Table 2. Atomic coordinates ( x 104) and equivalent isotropic displacement parameters
(Å2x 103) for (n-Bu4N)2Tc2Br8·4[(CH3)2CO] U(eq) is defined as one third of the trace of
the orthogonalized Uij tensor.
_______________________________________________________________________________
x
y
z
U(eq)
_____________________________________________________________________________
Tc(1A)
197(1)
4375(1)
340(1)
Tc(1B)
-250(7)
4687(5)
-629(7)
Tc(2B)
715(10)
5049(9)
-42(10)
20(1)
20
20
Br(1)
1147(1)
3598(1)
-529(1)
31(1)
Br(2)
-489(1)
4420(1)
1612(1)
45(1)
Br(3)
-1241(1)
3391(1)
-435(1)
38(1)
Br(4)
1874(1)
4615(1)
1515(1)
38(1)
N(1)
-895(3)
2834(3)
-3558(3)
24(1)
C(11)
92(4)
3363(3)
-3262(4)
28(1)
C(12)
987(4)
2935(4)
-3464(4)
33(2)
C(13)
1890(4)
3543(5)
-3168(5)
60(2)
C(14)
2836(5)
3175(5)
-3333(5)
72(2)
C(21)
-1284(4)
2703(3)
-4580(4)
27(2)
C(22)
-1502(4)
3515(3)
-5174(4)
31(2)
C(23)
-1987(5)
3246(4)
-6157(4)
39(2)
C(24)
-2173(5)
4014(4)
-6813(4)
52(2)
C(31)
-1637(4)
3362(3)
-3224(4)
27(1)
C(32)
-2713(4)
2988(4)
-3491(4)
31(2)
C(33)
-3381(4)
3583(4)
-3149(4)
36(2)
C(34)
-4473(4)
3253(4)
-3407(4)
41(2)
C(41)
-742(4)
1914(3)
-3162(4)
22(1)
C(42)
-304(4)
1835(3)
-2144(4)
30(2)
C(43)
-134(4)
886(4)
-1873(4)
36(2)
C(44)
337(5)
767(4)
-845(4)
50(2)
C(1)
2528(6)
9033(6)
896(6)
87(3)
C(2)
3547(6)
8884(5)
852(5)
56(2)
C(3)
4015(6)
8037(5)
1165(6)
84(3)
O(1)
3997(5)
9435(4)
582(5)
119(2)
O(2)
467(3)
1081(3)
-4582(3)
66(1)
C(4)
882(10)
619(6)
-5868(8)
166(6)
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C(5)
982(6)
601(5)
-4864(7)
82(3)
C(6)
1673(7)
-12(8)
-4287(10)
211(9)
Table 3. Bond lengths [Å] and angles [°] for (n-Bu4N)2Tc2Br8·4[(CH3)2CO]
___________________________________________________
Tc(1A)-Tc(2B)#1
1.486(14)
Tc(1A)-Tc(2B)
1.487(14)
Tc(1A)-Tc(1B)#1
1.494(8)
Tc(1A)-Tc(1B)
1.508(10)
Tc(1A)-Tc(1A)#1
2.1625(9)
Tc(1A)-Br(2)
2.4643(7)
Tc(1A)-Br(4)
2.4746(7)
Tc(1A)-Br(3)
2.4754(7)
Tc(1A)-Br(1)
2.4796(7)
Tc(1B)-Tc(2B)#1
1.454(17)
Tc(1B)-Tc(2B)
1.462(17)
Tc(1B)-Tc(1A)#1
1.494(8)
Tc(1B)-Tc(1B)#1
2.083(19)
Tc(1B)-Br(4)#1
2.469(9)
Tc(1B)-Br(3)
2.485(8)
Tc(1B)-Br(2)#1
2.508(9)
Tc(1B)-Br(1)
2.521(8)
Tc(2B)-Tc(1B)#1
1.454(17)
Tc(2B)-Tc(1A)#1
1.486(14)
Tc(2B)-Tc(2B)#1
2.04(3)
Tc(2B)-Br(1)
2.476(14)
Tc(2B)-Br(2)#1
2.496(15)
Tc(2B)-Br(4)
2.521(15)
Tc(2B)-Br(3)#1
2.530(14)
Br(2)-Tc(2B)#1
2.496(15)
Br(2)-Tc(1B)#1
2.508(9)
Br(3)-Tc(2B)#1
2.530(14)
Br(4)-Tc(1B)#1
2.469(9)
N(1)-C(21)
1.517(7)
N(1)-C(41)
1.519(6)
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N(1)-C(31)
1.527(6)
N(1)-C(11)
1.527(6)
C(11)-C(12)
1.525(7)
C(12)-C(13)
1.507(8)
C(13)-C(14)
1.527(9)
C(21)-C(22)
1.517(7)
C(22)-C(23)
1.513(8)
C(23)-C(24)
1.520(8)
C(31)-C(32)
1.525(7)
C(32)-C(33)
1.514(7)
C(33)-C(34)
1.523(7)
C(41)-C(42)
1.507(8)
C(42)-C(43)
1.505(7)
C(43)-C(44)
1.529(8)
C(1)-C(2)
1.457(10)
C(2)-O(1)
1.202(8)
C(2)-C(3)
1.458(9)
O(2)-C(5)
1.204(8)
C(4)-C(5)
1.524(13)
C(5)-C(6)
1.428(13)
Tc(2B)#1-Tc(1A)-Tc(2B)
86.7(8)
Tc(2B)#1-Tc(1A)-Tc(1B)#1
58.7(6)
Tc(2B)-Tc(1A)-Tc(1B)#1
58.4(7)
Tc(2B)#1-Tc(1A)-Tc(1B)
58.1(7)
Tc(2B)-Tc(1A)-Tc(1B)
58.4(7)
Tc(1B)#1-Tc(1A)-Tc(1B)
87.8(5)
Tc(2B)#1-Tc(1A)-Tc(1A)#1
43.3(5)
Tc(2B)-Tc(1A)-Tc(1A)#1
43.3(5)
Tc(1B)#1-Tc(1A)-Tc(1A)#1
44.2(4)
Tc(1B)-Tc(1A)-Tc(1A)#1
43.7(3)
Tc(2B)#1-Tc(1A)-Br(2)
73.7(6)
Tc(2B)-Tc(1A)-Br(2)
Tc(1B)#1-Tc(1A)-Br(2)
132.0(6)
74.1(3)
Tc(1B)-Tc(1A)-Br(2)
130.9(3)
Tc(1A)#1-Tc(1A)-Br(2)
105.50(3)
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Tc(2B)#1-Tc(1A)-Br(4)
130.1(5)
Tc(2B)-Tc(1A)-Br(4)
74.4(6)
Tc(1B)#1-Tc(1A)-Br(4)
72.2(4)
Tc(1B)-Tc(1A)-Br(4)
132.3(3)
Tc(1A)#1-Tc(1A)-Br(4)
104.95(3)
Br(2)-Tc(1A)-Br(4)
85.42(3)
Tc(2B)#1-Tc(1A)-Br(3)
74.7(5)
Tc(2B)-Tc(1A)-Br(3)
130.1(6)
Tc(1B)#1-Tc(1A)-Br(3)
132.9(3)
Tc(1B)-Tc(1A)-Br(3)
Tc(1A)#1-Tc(1A)-Br(3)
72.6(3)
105.18(3)
Br(2)-Tc(1A)-Br(3)
86.88(3)
Br(4)-Tc(1A)-Br(3)
149.87(3)
Tc(2B)#1-Tc(1A)-Br(1)
131.6(6)
Tc(2B)-Tc(1A)-Br(1)
Tc(1B)#1-Tc(1A)-Br(1)
Tc(1B)-Tc(1A)-Br(1)
72.4(5)
129.7(3)
73.9(3)
Tc(1A)#1-Tc(1A)-Br(1)
104.41(3)
Br(2)-Tc(1A)-Br(1)
150.08(3)
Br(4)-Tc(1A)-Br(1)
86.18(2)
Br(3)-Tc(1A)-Br(1)
86.13(3)
Tc(2B)#1-Tc(1B)-Tc(2B)
88.8(9)
Tc(2B)#1-Tc(1B)-Tc(1A)#1
60.6(6)
Tc(2B)-Tc(1B)-Tc(1A)#1
60.4(6)
Tc(2B)#1-Tc(1B)-Tc(1A)
60.2(7)
Tc(2B)-Tc(1B)-Tc(1A)
60.1(7)
Tc(1A)#1-Tc(1B)-Tc(1A)
92.2(5)
Tc(2B)#1-Tc(1B)-Tc(1B)#1
44.6(7)
Tc(2B)-Tc(1B)-Tc(1B)#1
44.3(7)
Tc(1A)#1-Tc(1B)-Tc(1B)#1
46.4(3)
Tc(1A)-Tc(1B)-Tc(1B)#1
45.8(4)
Tc(2B)#1-Tc(1B)-Br(4)#1
75.1(7)
Tc(2B)-Tc(1B)-Br(4)#1
Tc(1A)#1-Tc(1B)-Br(4)#1
132.1(7)
72.6(3)
Tc(1A)-Tc(1B)-Br(4)#1
134.2(5)
Tc(1B)#1-Tc(1B)-Br(4)#1
106.9(5)
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Tc(2B)#1-Tc(1B)-Br(3)
74.9(6)
Tc(2B)-Tc(1B)-Br(3)
131.0(8)
Tc(1A)#1-Tc(1B)-Br(3)
134.5(5)
Tc(1A)-Tc(1B)-Br(3)
Tc(1B)#1-Tc(1B)-Br(3)
Br(4)#1-Tc(1B)-Br(3)
Tc(2B)#1-Tc(1B)-Br(2)#1
72.0(3)
106.2(6)
88.3(3)
131.0(7)
Tc(2B)-Tc(1B)-Br(2)#1
72.6(7)
Tc(1A)#1-Tc(1B)-Br(2)#1
70.9(3)
Tc(1A)-Tc(1B)-Br(2)#1
131.7(5)
Tc(1B)#1-Tc(1B)-Br(2)#1
104.4(5)
Br(4)#1-Tc(1B)-Br(2)#1
84.6(3)
Br(3)-Tc(1B)-Br(2)#1
149.4(4)
Tc(2B)#1-Tc(1B)-Br(1)
130.7(8)
Tc(2B)-Tc(1B)-Br(1)
Tc(1A)#1-Tc(1B)-Br(1)
Tc(1A)-Tc(1B)-Br(1)
71.3(6)
130.6(5)
70.9(3)
Tc(1B)#1-Tc(1B)-Br(1)
103.3(6)
Br(4)#1-Tc(1B)-Br(1)
149.7(4)
Br(3)-Tc(1B)-Br(1)
85.0(3)
Br(2)#1-Tc(1B)-Br(1)
86.3(3)
Tc(1B)#1-Tc(2B)-Tc(1B)
91.2(9)
Tc(1B)#1-Tc(2B)-Tc(1A)#1
61.7(7)
Tc(1B)-Tc(2B)-Tc(1A)#1
60.9(6)
Tc(1B)#1-Tc(2B)-Tc(1A)
61.0(6)
Tc(1B)-Tc(2B)-Tc(1A)
61.5(7)
Tc(1A)#1-Tc(2B)-Tc(1A)
93.3(8)
Tc(1B)#1-Tc(2B)-Tc(2B)#1
45.7(7)
Tc(1B)-Tc(2B)-Tc(2B)#1
45.4(7)
Tc(1A)#1-Tc(2B)-Tc(2B)#1
46.7(6)
Tc(1A)-Tc(2B)-Tc(2B)#1
46.7(6)
Tc(1B)#1-Tc(2B)-Br(1)
Tc(1B)-Tc(2B)-Br(1)
Tc(1A)#1-Tc(2B)-Br(1)
Tc(1A)-Tc(2B)-Br(1)
Tc(2B)#1-Tc(2B)-Br(1)
132.6(9)
74.7(6)
134.4(8)
72.7(5)
107.0(9)
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Tc(1B)#1-Tc(2B)-Br(2)#1
132.1(9)
Tc(1B)-Tc(2B)-Br(2)#1
73.4(7)
Tc(1A)#1-Tc(2B)-Br(2)#1
71.4(6)
Tc(1A)-Tc(2B)-Br(2)#1
134.0(8)
Tc(2B)#1-Tc(2B)-Br(2)#1
105.9(10)
Br(1)-Tc(2B)-Br(2)#1
87.5(5)
Tc(1B)#1-Tc(2B)-Br(4)
71.1(7)
Tc(1B)-Tc(2B)-Br(4)
132.0(9)
Tc(1A)#1-Tc(2B)-Br(4)
131.8(8)
Tc(1A)-Tc(2B)-Br(4)
Tc(2B)#1-Tc(2B)-Br(4)
Br(1)-Tc(2B)-Br(4)
Br(2)#1-Tc(2B)-Br(4)
Tc(1B)#1-Tc(2B)-Br(3)#1
Tc(1B)-Tc(2B)-Br(3)#1
Tc(1A)#1-Tc(2B)-Br(3)#1
71.0(6)
104.4(10)
85.3(4)
149.7(6)
71.4(6)
131.0(8)
70.7(5)
Tc(1A)-Tc(2B)-Br(3)#1
131.6(8)
Tc(2B)#1-Tc(2B)-Br(3)#1
104.1(9)
Br(1)-Tc(2B)-Br(3)#1
148.9(6)
Br(2)#1-Tc(2B)-Br(3)#1
85.0(4)
Br(4)-Tc(2B)-Br(3)#1
86.1(4)
Tc(2B)-Br(1)-Tc(1A)
34.9(3)
Tc(2B)-Br(1)-Tc(1B)
34.0(4)
Tc(1A)-Br(1)-Tc(1B)
35.1(2)
Tc(1A)-Br(2)-Tc(2B)#1
34.9(3)
Tc(1A)-Br(2)-Tc(1B)#1
35.0(2)
Tc(2B)#1-Br(2)-Tc(1B)#1
34.0(4)
Tc(1A)-Br(3)-Tc(1B)
35.4(2)
Tc(1A)-Br(3)-Tc(2B)#1
34.5(3)
Tc(1B)-Br(3)-Tc(2B)#1
33.7(4)
Tc(1B)#1-Br(4)-Tc(1A)
35.2(2)
Tc(1B)#1-Br(4)-Tc(2B)
33.9(4)
Tc(1A)-Br(4)-Tc(2B)
34.6(3)
C(21)-N(1)-C(41)
105.0(4)
C(21)-N(1)-C(31)
112.2(4)
C(41)-N(1)-C(31)
111.7(4)
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C(21)-N(1)-C(11)
111.2(4)
C(41)-N(1)-C(11)
111.9(4)
C(31)-N(1)-C(11)
104.9(4)
C(12)-C(11)-N(1)
115.1(4)
C(13)-C(12)-C(11)
109.1(5)
C(12)-C(13)-C(14)
113.4(6)
C(22)-C(21)-N(1)
117.7(4)
C(23)-C(22)-C(21)
109.3(5)
C(22)-C(23)-C(24)
113.1(5)
C(32)-C(31)-N(1)
114.9(4)
C(33)-C(32)-C(31)
109.9(4)
C(32)-C(33)-C(34)
112.4(5)
C(42)-C(41)-N(1)
117.1(4)
C(43)-C(42)-C(41)
110.2(5)
C(42)-C(43)-C(44)
112.5(5)
O(1)-C(2)-C(1)
122.2(8)
O(1)-C(2)-C(3)
120.7(8)
C(1)-C(2)-C(3)
117.1(7)
O(2)-C(5)-C(6)
121.8(10)
O(2)-C(5)-C(4)
119.9(10)
C(6)-C(5)-C(4)
118.3(9)
_____________________________________________________________
Symmetry transformations used to generate equivalent atoms:
#1 -x,-y+1,-z
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Table 4. Anisotropic displacement parameters (Å2x 103) for (nBu4N)2Tc2Br8·4[(CH3)2CO] . The anisotropic displacement factor exponent takes the
form: -22[ h2a*2U11 + ... + 2 h k a* b* U12 ]
______________________________________________________________________________
U11
U 22
U33
U23
U 13
U12
______________________________________________________________________________
Tc(1A)
17(1)
24(1)
19(1)
1(1)
3(1)
3(1)
Br(1)
29(1)
34(1)
31(1)
-2(1)
10(1)
8(1)
Br(2)
58(1)
49(1)
38(1)
14(1)
31(1)
16(1)
Br(3)
25(1)
32(1)
50(1)
0(1)
3(1)
-5(1)
Br(4)
30(1)
37(1)
33(1)
-4(1)
-11(1)
5(1)
N(1)
20(2)
28(3)
24(4)
-5(2)
10(2)
-2(2)
C(11)
23(3)
29(3)
28(4)
-5(3)
2(3)
-8(3)
C(12)
23(3)
44(4)
33(5)
-6(3)
9(3)
-4(3)
C(13)
29(4)
66(5)
89(6)
-15(4)
22(4)
-16(3)
C(14)
32(4)
107(7)
85(6)
-1(5)
28(4)
-11(4)
C(21)
25(3)
29(3)
29(5)
-8(3)
12(3)
-2(3)
C(22)
30(3)
33(4)
32(5)
1(3)
12(3)
-3(3)
C(23)
42(4)
41(4)
31(5)
6(3)
8(4)
-2(3)
C(24)
54(4)
62(5)
36(5)
12(4)
7(4)
0(4)
C(31)
24(3)
27(3)
26(4)
-9(3)
5(3)
2(3)
C(32)
28(3)
33(3)
33(4)
-4(3)
12(3)
-1(3)
C(33)
22(3)
38(4)
51(5)
-10(3)
17(3)
-3(3)
C(34)
27(3)
60(4)
39(5)
2(3)
14(3)
-1(3)
C(41)
19(3)
25(3)
18(5)
-2(3)
1(3)
0(2)
C(42)
32(3)
35(4)
20(5)
-6(3)
3(3)
-7(3)
C(43)
36(3)
36(4)
35(5)
5(3)
11(3)
0(3)
C(44)
54(4)
60(5)
32(6)
11(4)
6(4)
-9(4)
C(1)
81(6)
97(7)
90(7)
-34(5)
36(5)
-1(5)
C(2)
75(5)
49(5)
43(5)
5(4)
18(4)
-11(4)
C(3)
83(6)
77(6)
80(7)
23(5)
13(5)
5(5)
O(1)
109(5)
106(5)
143(6)
50(4)
41(4)
-17(4)
O(2)
58(3)
60(3)
96(4)
-39(3)
46(3)
-8(3)
C(4)
265(15)
113(9)
215(13)
-103(9)
211(13)
-108(9)
C(5)
48(5)
73(6)
140(9)
-79(6)
50(6)
-42(5)
C(6)
54(6)
163(11)
330(20)
-157(12)
-58(9)
45(7)
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Table 5. Hydrogen coordinates ( x 104 ) and isotropic displacement parameters (Å2x
103) for (n-Bu4N)2Tc2Br8·4[(CH3)2CO]
________________________________________________________________________________
x
y
z
U(eq)
________________________________________________________________________________
H(11A)
-41
3940
-3568
33
H(11B)
291
3469
-2600
33
H(12A)
1159
2372
-3135
40
H(12B)
801
2815
-4123
40
H(13A)
2056
3668
-2511
73
H(13B)
1704
4105
-3499
73
H(14A)
3398
3593
-3114
109
H(14B)
2689
3075
-3985
109
H(14C)
3027
2619
-3006
109
H(21A)
-776
2347
-4746
32
H(21B)
-1918
2354
-4734
32
H(22A)
-1967
3909
-4992
37
H(22B)
-860
3836
-5099
37
H(23A)
-2644
2953
-6228
47
H(23B)
-1539
2817
-6316
47
H(24A)
-2486
3801
-7436
79
H(24B)
-1524
4300
-6756
79
H(24C)
-2630
4436
-6669
79
H(31A)
-1359
3402
-2554
32
H(31B)
-1675
3965
-3468
32
H(32A)
-2999
2935
-4160
37
H(32B)
-2693
2396
-3225
37
H(33A)
-3382
4177
-3405
43
H(33B)
-3091
3628
-2480
43
H(34A)
-4874
3655
-3169
62
H(34B)
-4478
2668
-3148
62
H(34C)
-4770
3222
-4071
62
H(41A)
-1410
1613
-3363
26
H(41B)
-289
1594
-3429
26
H(42A)
350
2156
-1922
36
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H(42B)
-779
2100
-1862
36
H(43A)
322
621
-2175
43
H(43B)
-793
572
-2088
43
H(44A)
438
141
-703
76
H(44B)
-120
1013
-544
76
H(44C)
994
1069
-630
76
H(1A)
2298
9622
671
131
H(1B)
2541
8978
1526
131
H(1C)
2058
8597
519
131
H(3A)
4696
8019
1106
125
H(3B)
3594
7570
796
125
H(3C)
4070
7953
1803
125
H(4A)
398
1077
-6176
248
H(4B)
635
49
-6143
248
H(4C)
1548
742
-5931
248
H(6A)
1689
72
-3659
316
H(6B)
2356
81
-4324
316
H(6C)
1448
-610
-4483
316
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Computational:
Table presenting the CASPT2 total energies for [M2X8]2- (M = Tc, Re; X = Cl, Br) and
the coordinates of the optimized structures are presented below.
Table 6. Coordinates for the optimized structure of the 1A1g state of Re2Cl82- in Å
Re1
Re1
Cl2
Cl2
Cl2
Cl2
Cl2
Cl2
Cl2
Cl2
0.000000
0.000000
1.591608
-1.591608
1.591608
-1.591608
1.591608
-1.591608
1.591608
-1.591608
0.000000
0.000000
1.591609
1.591609
-1.591609
-1.591609
1.591609
1.591609
-1.591609
-1.591609
1.115054
-1.115054
1.655878
1.655878
1.655878
1.655878
-1.655878
-1.655878
-1.655878
-1.655878
Table 7. Coordinates for the optimized structure of the 1A1g state of Re2Br82- in Å
Re
Re
Br
Br
Br
Br
Br
Br
Br
Br
0.000000
0.000000
1.675936
-1.675936
1.675936
-1.675936
1.675936
-1.675936
1.675936
-1.675936
0.000000
0.000000
1.675925
1.675925
-1.675925
-1.675925
1.675925
1.675925
-1.675925
-1.675925
1.105092
-1.105092
1.700324
1.700324
1.700324
1.700324
-1.700324
-1.700324
-1.700324
-1.700324
Table 8. Coordinates for the optimized structure of the 1A1g state of Tc2Cl82- in Å
Tc
Tc
Cl
Cl
Cl
Cl
Cl
Cl
Cl
Cl
0.000000
0.000000
1.600075
-1.600075
1.600075
-1.600075
1.600075
-1.600075
1.600075
-1.600075
0.000000
0.000000
1.600085
1.600085
-1.600085
-1.600085
1.600085
1.600085
-1.600085
-1.600085
1.105639
-1.105639
1.670250
1.670250
1.670250
1.670250
-1.670250
-1.670250
-1.670250
-1.670250
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Table 9. Coordinates for the optimized structure of the 1A1g state of Tc2Br82- in Å
Tc
Tc
Br
Br
Br
Br
Br
Br
Br
Br
0.000000
0.000000
1.675256
-1.675256
1.675256
-1.675256
1.675256
-1.675256
1.675256
-1.675256
0.000000
0.000000
1.675359
1.675359
-1.675359
-1.675359
1.675359
1.675359
-1.675359
-1.675359
1.086994
-1.086994
1.701841
1.701841
1.701841
1.701841
-1.701841
-1.701841
-1.701841
-1.701841
Table 10. Total CASPT2 energy (a.u.)
Re2Cl821
A1g -37046.0280916460
1
A2u -37045.9568856140
Re2Br82-54193.8055717209
-54193.7379485046
Tc2Cl821
A1g -12254.3633237617
1
A2u -12254.2866029700
Tc2Br82-29403.7131443225
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