Selective isomerization of terminal alkenes to Z-2-alkenes catalyzed by an airstable molybdenum(0) complex
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1 Selective isomerization of terminal alkenes to Z-2-alkenes catalyzed by an airstable molybdenum(0) complex Joseph Becica, Owen D. Glaze, Derek I. Wozniak, Graham E. Dobereiner* Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States Table of contents I. Characterization of catalyst resting state S2 II. Formation of Mo(CO) n (PPh 3 ) n (NCCD 3 ) n isomers from 3-cis S3 III. Protonation of 3-cis with TsOH S4 IV. References S5 V. NMR spectra for crude catalytic reaction mixtures and purified alkene products S6 hex-2-ene (6a) S7 oct-2-ene (6b) S8 dec-2-ene (6c) S11 dodec-2-ene (6d) S14 undec-9-en-1-ol (6e) S17 undec-9-en-1-yl propionate (6f) S23 1-phenylhex-4-en-1-ol (6g) S26 pent-3-en-1-yloxybenzene (6h) S30 pent-3-en-1-yloxymethylbenzene (6i) S36 3-pentenoic acid (6j) S39 hex-4-en-2-ol (6k) S42 ethyl 2-methylpent-3-enoate (6l) S46 but-2-en-1-ylbenzene (6m) S49 prop-1-en-1-ylbenzene (6n) S55 trimethyl(prop-1-en-1-yl)silane (6o) S58 1-(pent-3-en-1-yl)piperidine HCl (6p) S59 2-(but-2-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (6q) S65 1-fluoro-4-(penta-1,4-dien-1-yl)benzene (6r) S71 VI. Crystal Structure Report for Mo(CO) 4 (Xantphos) (4d) S77 S1
2 I. Characterization of catalyst resting state In a nitrogen atmosphere glovebox, an NMR tube was charged with oct-1-ene (56 mg, 0.5 mmol), 3-cis (0.25 µmol, 0.5 mol %), and TsOH (2.5 µmol, 5 mol %) and 600 µl C 6 D 6. The tube was heated in an oil bath at 80 C for 10 mins. 1 H and 31 P NMR spectra of the reaction mixture were recorded before and after heating; the 1 H spectrum indicated 70% conversion of 1-octene after 10 mins of reaction. The experiment was repeated with 10 mol % 3-cis and 50 mol % TsOH. 1 H and 31 P NMR spectra of the reaction mixture were recorded before and after heating; the 1 H spectrum indicated >99% conversion of 1-octene after 10 mins of reaction. The 31 P NMR spectra reveals conversion of 3-cis to 3-trans and Mo(CO) 4 (PPh 3 ) 3, 1 two unidentified species, and the liberation of HPPh 3 +. Figure S1. 31 P NMR spectra (C 6 D 6 ) of catalytic reaction mixtures. (a) Isomerization of oct-1-ene at 0.5 mol % 3-cis and 5 mol % TsOH before heating. (b) Isomerization of oct-1-ene at 0.5 mol % 3-cis and 5 mol % TsOH after 10 minutes of reaction at 80 C. (C) Isomerization of oct-1-ene at 10 mol % 3-cis and 50 mol % TsOH after 10 minutes of reaction at 80 C. S2
3 II. Formation of Mo(CO) n (PPh 3 ) n (NCCD 3 ) n isomers from 3-cis In a nitrogen atmosphere glovebox, an NMR tube was charged with 3-cis (20 mg, mmol) and dissolved in 600 µl CD 3 CN. The mixture was immediately analyzed by 31 P NMR, indicating conversion of 3-cis to 3-trans. Then, the mixture was heated in an oil bath at 80 C for 10 mins. 31 P NMR spectrum of the mixture was recorded after heating. The 31 P NMR spectra reveals conversion of 3-cis to 3-trans and Mo(CO) 4 (PPh 3 ) 3, 1 isomers of Mo(CO) n (PPh 3 ) n (CD3CN) n, 2,3 and the liberation of PPh 3. Figure S2. 31 P NMR spectra of 3-cis (CD 3 CN) (a) at room temperature immediately after dissolution, and (b) after 10 mins of heating at 80 C. S3
4 III. Protonation of 3-cis with TsOH In a nitrogen atmosphere glovebox, an NMR tube was charged with 3-cis (20 mg, mmol), TsOH (51 mg, 0.30 mmol) and dissolved in 600 µl CD 3 CN. The mixture was immediately analyzed by 1 H and 31 P NMR and then, the mixture was heated in an oil bath at 80 C for 10 mins. 1 H NMR and 31 P NMR spectra of the mixture were recorded after heating. Figure S3. 31 P NMR spectra of 3-cis and TsOH (CD 3 CN) (a) at room temperature immediately after dissolution, and (b) after 10 mins of heating at 80 C. S4
5 Figure S4. 1 H NMR spectrum of 3-cis and TsOH (CD 3 CN) after 10 mins of heating at 80 C. IV. References 1. Alyea, E. C.; Song, S. Inorg. Chem. 1995, 34, Anderson, S.; Cook, D. J.; Hill, A. F. Organometallics 2001, 20, Baricelli, P. J.; Melean, L. G.; Ricardas, S.; Guanipa, V.; Rodriguez, M.; Romero, C.; Pardey, A. J.; Moya, S.; Rosales, M. J. Organomet. Chem. 2009, 691, S5
6 V. NMR spectra for crude catalytic reaction mixtures and purified alkene products S6
7 Figure S5. 1 H NMR spectrum of crude reaction mixture of hex-1-ene (5a) isomerization to 6a S7
8 Figure S6. 1 H NMR spectrum of crude reaction mixture of oct-1-ene (5b) isomerization to 6b S8
9 Figure S7. 1 H NMR spectrum of oct-2-ene (6b) S9
10 Figure S8. 13 C NMR spectrum of oct-2-ene (6b) S10
11 Figure S9. 1 H NMR spectrum of crude reaction mixture of dec-1-ene (5c) isomerization to 6c S11
12 Figure S10. 1 H NMR spectrum of dec-2-ene (6c) S12
13 Figure S C NMR spectrum of dec-2-ene (6c) S13
14 Figure S12. 1 H NMR spectrum of crude reaction mixture of dodec-1-ene (5d) isomerization to 6d. S14
15 Figure S13. 1 H NMR spectrum of dodec-2-ene (6d) S15
16 Figure S C NMR spectrum of dodec-2-ene (6d) S16
17 Figure S15. 1 H NMR spectrum of crude reaction mixture of undec-10-en-1-ol (5e) isomerization to 6e. S17
18 Figure S16. 1 H NMR spectrum of undec-9-en-1-ol (6e) S18
19 Figure S C NMR spectrum of undec-9-en-1-ol (6e) S19
20 Figure S18. COSY spectrum of undec-9-en-1-ol (6e) S20
21 Figure S19. HSQC spectrum of undec-9-en-1-ol (6e) S21
22 Figure S20. HMBC spectrum of undec-9-en-1-ol (6e) S22
23 Figure S21. 1 H NMR spectrum of crude reaction mixture of undec-10-en-1-yl propionate (5f) isomerization to 6f. S23
24 Figure S22. 1 H NMR spectrum of undec-9-en-1-yl propionate (6f) S24
25 Figure S C NMR spectrum of undec-9-en-1-yl propionate (6f) S25
26 Figure S24. 1 H NMR spectrum of crude reaction mixture of 1-phenylhex-5-en-1-ol (5g) isomerization to 6g. S26
27 Figure S25. 1 H NMR spectrum of 1-phenylhex-4-en-1-ol (6g) S27
28 Figure S C NMR spectrum of 1-phenylhex-4-en-1-ol (6g) S28
29 Figure S27. HSQC spectrum of 1-phenylhex-4-en-1-ol (6g) S29
30 Figure S28. 1 H NMR spectrum of crude reaction mixture of pent-4-en-1-yloxybenzene (5h) isomerization to 6h. S30
31 Figure S29. 1 H NMR spectrum of pent-3-en-1-yloxybenzene (6h) S31
32 Figure S C NMR spectrum of pent-3-en-1-yloxybenzene (6h) S32
33 Figure S31. COSY spectrum of pent-3-en-1-yloxybenzene (6h) S33
34 Figure S32. HSQC spectrum of pent-3-en-1-yloxybenzene (6h) S34
35 Figure S33. HMBC spectrum of pent-3-en-1-yloxybenzene (6h) S35
36 Figure S34. 1 H NMR spectrum of crude reaction mixture of pent-4-en-1-yloxymethylbenzene (5i) isomerization to 6i. S36
37 Figure S35. 1 H NMR spectrum of pent-3-en-1-yloxymethylbenzene (6i) S37
38 Figure S C NMR spectrum of pent-3-en-1-yloxymethylbenzene (6i) S38
39 Figure S37. 1 H NMR spectrum of crude reaction mixture of 4-pentenoic acid (5j) isomerization to 6j. S39
40 Figure S38. 1 H NMR spectrum of 3-pentenoic acid (6j) S40
41 Figure S C NMR spectrum of 3-pentenoic acid (6j) S41
42 Figure S40. 1 H NMR spectrum of crude reaction mixture of hex-5-en-2-ol (5k) isomerization to 6k. S42
43 Figure S41. 1 H NMR spectrum of hex-4-en-2-ol (6k) S43
44 Figure S C NMR spectrum of hex-4-en-2-ol (6k) S44
45 Figure S43. HSQC spectrum of hex-4-en-2-ol (6k) S45
46 Figure S44. 1 H NMR spectrum of crude reaction mixture of ethyl 2-methylpent-4-enoate (5l) isomerization to 6l. S46
47 Figure S45. 1 H NMR spectrum of ethyl 2-methylpent-3-enoate (6l) S47
48 Figure S C NMR spectrum of ethyl 2-methylpent-3-enoate (6l) S48
49 Figure S47. 1 H NMR spectrum of crude reaction mixture of but-3-en-1-ylbenzene (5m) isomerization to 6m. S49
50 Figure S48. 1 H NMR spectrum of but-2-en-1-ylbenzene (6m) S50
51 Figure S C NMR spectrum of but-2-en-1-ylbenzene (6m) S51
52 Figure S50. COSY spectrum of but-2-en-1-ylbenzene (6m) S52
53 Figure S51. HSQC spectrum of but-2-en-1-ylbenzene (6m) S53
54 Figure S52. HMBC spectrum of but-2-en-1-ylbenzene (6m) S54
55 Figure S53. 1 H NMR spectrum of crude reaction mixture of allylbenzene (5n) isomerization to 6n. S55
56 Figure S54. 1 H NMR spectrum of prop-1-en-1-ylbenzene (6n) S56
57 Figure S C NMR spectrum of prop-1-en-1-ylbenzene (6n) S57
58 Figure S56. 1 H NMR spectrum of crude reaction mixture of allyltrimethylsilane (5o) isomerization to 6o. S58
59 Figure S57. 1 H NMR spectrum of crude reaction mixture of 1-(pent-4-en-1-yl)piperidine HCl (5p) isomerization to 6p. S59
60 Figure S58. 1 H NMR spectrum of 1-(pent-3-en-1-yl)piperidine HCl (6p) S60
61 Figure S C NMR spectrum of 1-(pent-3-en-1-yl)piperidine HCl (6p) S61
62 Figure S60. COSY spectrum of 1-(pent-3-en-1-yl)piperidine HCl (6p) S62
63 Figure S61. HSQC spectrum of 1-(pent-3-en-1-yl)piperidine HCl (6p) S63
64 Figure S62. HMBC spectrum of 1-(pent-3-en-1-yl)piperidine HCl (6p) S64
65 Figure S63. 1 H NMR spectrum of crude reaction mixture of 2-(but-3-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (5q) isomerization to 6q. S65
66 Figure S64. 1 H NMR spectrum of 2-(but-2-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (6q) S66
67 Figure S C NMR spectrum of 2-(but-2-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (6q) S67
68 Figure S66. COSY NMR spectrum of 2-(but-2-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (6q) S68
69 Figure S67. HSQC NMR spectrum of 2-(but-2-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (6q) S69
70 Figure S68. HMBC NMR spectrum of 2-(but-2-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (6q) S70
71 Figure S69. 1 H NMR spectrum of crude reaction mixture of (Z)-1-fluoro-4-(hexa-1,5-dien-1-yl)benzene (5r) isomerization to 6r. S71
72 Figure S70. 1 H NMR spectrum of 1-fluoro-4-(penta-1,4-dien-1-yl)benzene (6r) S72
73 Figure S C NMR spectrum of 1-fluoro-4-(penta-1,4-dien-1-yl)benzene (6r) S73
74 Figure S72. COSY spectrum of 1-fluoro-4-(penta-1,4-dien-1-yl)benzene (6r) S74
75 Figure S73. HSQC spectrum of 1-fluoro-4-(penta-1,4-dien-1-yl)benzene (6r) S75
76 Figure S74. HMBC spectrum of 1-fluoro-4-(penta-1,4-dien-1-yl)benzene (6r) S76
77 VI. Crystal Structure Report for Mo(CO) 4 (Xantphos) (4d) Thermal ellipsoid plot for Mo(CO) 4 (Xantphos) (mo_3886_0m_a). Ellipsoids shown at 50% probability. Hydrogens and solvent molecules omitted for clarity. Single crystals of C 44 H 34 Cl 2 MoO 5 P 2 were grown from a solution of 4:1 Et 2 O:CH 2 Cl 2. A suitable crystal was selected and mounted on a MitEGen loop with paratone oil on a 'Bruker APEX-II CCD' diffractometer. The crystal was kept at K during data collection. Using Olex2, the structure was solved with the ShelXS-1997 structure solution program using Intrinsic Phasing and refined with the XL refinement package using Least Squares minimization. Crystal Data for C 44 H 34 Cl 2 MoO 5 P 2 (M = g/mol): monoclinic, space group P2 1 /n (no. 14), a = (14) Å, b = (3) Å, c = (2) Å, β = (2), V = (9) Å 3, Z = 4, T = K, μ(mokα) = mm -1, Dcalc = g/cm 3, reflections measured ( Θ ), 9472 unique (R int = , R sigma = ) which were used in all calculations. The final R 1 was (I > 2σ(I)) and wr 2 was (all data). Table 1 Crystal data and structure refinement for mo_3886_0m_a. Identification code mo_3886_0m_a Empirical formula C 44 H 34 Cl 2 MoO 5 P 2 Formula weight Temperature/K 99.98
78 Crystal system monoclinic Space group P2 1 /n a/å (14) b/å (3) c/å (2) α/ 90 β/ (2) γ/ 90 Volume/Å (9) Z 4 ρ calc g/cm μ/mm F(000) Crystal size/mm Radiation MoKα (λ = ) 2Θ range for data collection/ to Index ranges -13 h 9, -29 k 29, -22 l 22 Reflections collected Independent reflections 9472 [R int = , R sigma = ] Data/restraints/parameters 9472/0/517 Goodness-of-fit on F Final R indexes [I>=2σ (I)] R 1 = , wr 2 = Final R indexes [all data] R 1 = , wr 2 = Largest diff. peak/hole / e Å /-0.61
79 Table 2 Fractional Atomic Coordinates ( 10 4 ) and Equivalent Isotropic Displacement Parameters (Å ) for mo_3886_0m_a. U eq is defined as 1/3 of of the trace of the orthogonalised U IJ tensor. Atom x y z U(eq) Mo (2) (2) (2) 10.61(6) P (6) (2) (3) 12.09(12) P (6) (2) (3) 11.85(12) O (15) (6) (8) 13.0(3) O (17) (7) 6332(1) 23.0(4) O (17) (8) (10) 25.4(4) O (17) (8) (10) 25.6(4) O (18) (9) (12) 38.5(5) C (2) (9) (13) 13.0(5) C (2) (10) (13) 15.0(5) C4 1743(2) (10) (13) 14.7(5) C5 1903(2) (10) (13) 15.8(5) C12-789(2) (10) (14) 18.7(5) C (2) (10) (13) 13.3(5) C (2) (10) (13) 17.8(5) C (2) (10) (13) 12.9(5) C16-788(2) (10) (13) 15.8(5) C32-95(2) (10) (13) 14.6(5)
80 C33-561(2) (10) (13) 17.3(5) C (2) (10) (13) 14.6(5) C6 3169(3) (11) (13) 20.8(5) C (2) (10) (13) 16.7(5) C (2) (10) (13) 15.1(5) C3 4024(2) (10) (14) 17.1(5) C (2) (10) (14) 17.3(5) C (2) (11) (15) 22.1(5) C (2) (11) (14) 20.4(5) C11-106(2) (10) (13) 13.3(4) C (2) 2696(1) (13) 17.2(5) C (2) (11) (14) 19.5(5) C (3) (11) (14) 21.4(5) C (3) (11) (14) 20.9(5) C7 3409(3) (11) (14) 27.1(6) C (3) (11) (14) 25.5(6) C1 4145(2) (11) (14) 18.8(5) C (3) (11) (16) 27.7(6) C10 881(3) (10) (14) 21.9(5) C (3) (11) (15) 25.9(6)
81 C (3) (11) (16) 25.2(6) C37-991(2) (11) (15) 21.5(5) C (3) (11) (14) 22.5(6) C (2) (11) (14) 21.7(5) C8 2387(3) (12) (15) 32.4(7) C9 1132(3) (12) (15) 31.5(7) C (2) (11) (14) 21.6(5) C (3) (11) (15) 28.8(7) C (3) (11) (16) 33.2(7) C2 3970(2) (10) (13) 16.3(5) C (3) (12) (17) 28.3(6) C (3) (12) (17) 33.0(7) C (3) (12) (16) 32.2(7) Cl (14) (5) (6) 48.1(4) Cl2-4251(2) (10) (17) 101.5(8) C (6) 2742(2) 7820(3) 63.8(18) Cl2A -4355(4) (16) 7783(2) 62.3(11) C44A -4412(18) 2227(6) 7218(9) 75(6) Cl1A -3035(5) (17) 7122(2) 79.5(15)
82 Table 3 Anisotropic Displacement Parameters (Å ) for mo_3886_0m_a. The Anisotropic displacement factor exponent takes the form: -2π 2 [h 2 a* 2 U 11 +2hka*b*U 12 + ]. Atom U 11 U 22 U 33 U 23 U 13 U 12 Mo1 9.87(10) 11.50(9) 9.95(9) 0.48(7) 0.76(7) -0.35(8) P2 14.4(3) 11.0(3) 10.6(3) 0.0(2) 1.9(2) 0.2(2) P1 12.3(3) 12.0(3) 10.9(3) 0.3(2) 1.5(2) -0.1(2) O5 17.8(9) 11.2(7) 9.2(7) 0.0(6) 0.9(7) 2.0(6) O4 23(1) 15.7(8) 26.6(9) 5.1(7) -3.9(8) 0.4(7) O3 22.5(10) 23.0(9) 28.8(10) -2.2(8) 0.5(8) -9.3(8) O2 21.6(10) 35.4(10) 21.7(9) 2.7(8) 9.1(8) -0.3(8) O1 17.7(10) 47.7(12) 48.0(13) 31(1) 1.1(10) 7.0(9) C (12) 10(1) 12.8(11) -0.7(8) 3.5(10) 0.0(9) C (12) 15.2(11) 13.7(11) 3.2(9) 3.1(10) 0.6(9) C4 14.0(12) 15.0(11) 14.6(11) -2.5(9) 1.4(10) -5.6(9) C5 24.2(13) 11.8(10) 11.9(11) 0.2(9) 4.6(10) -1.6(10) C (13) 21.2(12) 19.0(12) 5.1(10) 6.2(11) 2.8(10) C (12) 15.1(11) 12.2(11) 2.0(9) 0.5(9) 0.8(9) C (13) 18.8(12) 15.1(11) -1.9(9) 3.1(10) 1.5(10) C (11) 16.5(11) 11.3(10) -1.7(9) 3.1(9) -2.2(9) C (13) 16.5(11) 13.2(11) 0.8(9) 3.3(10) 1.3(10) C (12) 17.0(11) 12.3(11) -4.5(9) 3.3(10) -1.8(9)
83 C (13) 19.2(12) 15.0(11) -2.1(9) 0.6(10) -2.4(10) C (12) 10.8(10) 16.7(11) -1.9(9) 2.4(10) -1.6(9) C6 28.1(15) 19.9(12) 14.3(11) 0.4(10) 3.8(11) -5.1(11) C (13) 15.9(11) 16.1(11) -1.8(9) 3.5(10) 1.5(10) C (13) 11.8(10) 14.9(11) 1.3(9) 1.5(10) 0.1(9) C3 15.2(12) 20.3(12) 14.9(11) 3.8(9) 0.8(10) 2.8(10) C (13) 13.9(11) 16.6(12) 3.4(9) 3.5(10) -1.1(10) C (13) 23.7(13) 23.8(13) -8.6(10) 0.6(11) 2.1(10) C (13) 22.4(12) 19.5(12) -2.9(10) -0.2(11) 2.9(10) C (11) 14.6(10) 12.6(10) -1.9(9) 2.6(9) 0.6(9) C (13) 14.3(11) 13.9(11) 3.9(9) 2(1) 0.7(10) C (13) 22.4(12) 18.1(12) -1.3(10) 4.9(11) -4(1) C (15) 23.2(12) 12.3(11) 1.5(10) 0.4(11) 3.6(11) C (15) 20.2(12) 14.1(12) 5.6(10) 2.9(11) 3.6(11) C7 41.8(18) 25.4(13) 12.4(12) -0.8(10) 1.0(12) -14.7(12) C (18) 17.7(12) 13.3(12) -1(1) 5.5(12) 1.4(12) C1 11.0(12) 24.4(12) 21.5(13) 5.2(10) 4.1(10) -3.5(10) C (14) 28.2(14) 36.4(16) -14.0(12) 11.3(13) 0.8(11) C (15) 19.6(12) 20.0(12) -0.1(10) 6.0(11) 1.5(11) C (16) 25.4(13) 24.9(14) -8.2(11) 14.7(13) 0.1(12)
84 C (13) 30.1(14) 30.6(15) -9.1(12) 1.7(12) 1.4(11) C (14) 17.9(12) 25.4(13) 0.8(10) 5.9(11) -2.9(10) C (15) 23.4(13) 13.9(12) -2.3(10) 2.7(11) 4.8(11) C (12) 31.2(14) 20.8(13) -3.6(10) 1.6(11) 0.6(11) C8 62(2) 18.8(13) 17.1(13) -5.9(10) 10.6(14) -10.3(14) C9 52(2) 21.5(13) 23.6(14) -4.6(11) 12.6(14) 6.9(13) C (13) 30.3(14) 16.8(12) 4.8(10) 2.4(10) 7.7(11) C31 53(2) 11.0(11) 22.3(13) 4(1) 6.5(13) 4.7(12) C30 65(2) 12.9(12) 21.8(14) -3(1) 9.4(14) 4.7(13) C2 15.1(12) 16.8(11) 15.2(11) -0.6(9) -1.1(10) 1.7(9) C (14) 28.1(14) 39.9(16) -2.4(12) 11.8(13) -8.6(11) C (19) 25.5(14) 31.4(15) -2.4(12) 18.4(14) -13.0(13) C (18) 23.3(14) 26.3(14) -1.5(11) -6.9(13) 12.7(13) Cl1 73.3(10) 42.8(6) 31.0(6) 9.3(5) 17.7(6) 0.0(6) Cl2 76.5(14) 81.2(15) 154(2) 26.8(17) 40.3(15) 8.2(13) C44 122(6) 42(3) 31(3) 10(2) 25(3) 4(3) Cl2A 90(3) 47.5(19) 50(2) -13.9(16) 17.6(19) -6.2(19) C44A 111(15) 34(7) 59(9) -17(7) -34(9) 6(9) Cl1A 112(4) 71(2) 64(2) -9.6(19) 40(2) 21(2)
85 Table 4 Bond Lengths for mo_3886_0m_a. Atom Atom Length/Å Atom Atom Length/Å Mo1 P (6) C16 C (3) Mo1 P (7) C32 C (3) Mo1 C (2) C32 C (3) Mo1 C (2) C33 C (3) Mo1 C (2) C27 C (3) Mo1 C (2) C27 C (3) P2 C (2) C6 C (3) P2 C (2) C43 C (3) P2 C (2) C28 C (3) P1 C (2) C26 C (3) P1 C (2) C26 C (3) P1 C (2) C39 C (3) O5 C (2) C34 C (4) O5 C (2) C23 C (3) O4 C (3) C23 C (3) O3 C (3) C15 C (3)
86 O2 C (3) C19 C (3) O1 C (3) C7 C (4) C38 C (3) C29 C (3) C38 C (3) C40 C (4) C21 C (3) C10 C (3) C21 C (3) C41 C (4) C21 C (3) C35 C (4) C5 C (3) C37 C (4) C5 C (3) C14 C (3) C12 C (3) C8 C (4) C12 C (3) C31 C (4) C17 C (3) Cl1 C (5) C17 C (3) Cl2 C (7) C18 C (3) Cl2A C44A 1.785(13) C16 C (3) C44A Cl1A 1.608(18)
87 Table 5 Bond Angles for mo_3886_0m_a. Atom Atom Atom Angle/ Atom Atom Atom Angle/ P1 Mo1 P (2) C37 C32 P (18 ) C4 Mo1 P (6) C37 C32 C (2) C4 Mo1 P (7) C34 C33 C (2) C4 Mo1 C (9) O5 C27 C (19 ) C3 Mo1 P (7) O5 C27 C (2) C3 Mo1 P (7) C26 C27 C (2) C3 Mo1 C (9) C7 C6 C (3) C3 Mo1 C (10) C38 C43 C (2) C3 Mo1 C (9) C27 C28 P2 C1 Mo1 P (7) C29 C28 P (16 ) (17 ) C1 Mo1 P (7) C29 C28 C (2) C2 Mo1 P (7) O3 C3 Mo (2) C2 Mo1 P (7) C27 C26 C (2) C2 Mo1 C (9) C27 C26 C (2) C2 Mo1 C (9) C31 C26 C (2) C38 P2 Mo (7) C40 C39 C (2) C38 P2 C (10) C33 C34 C (2) C32 P2 Mo (7) C12 C11 P (17 )
88 C32 P2 C (10) C12 C11 C (2) C32 P2 C (11) C16 C11 P1 C28 P2 Mo (8) C21 C23 C (18 ) (18 ) C5 P1 Mo (8) C21 C23 C (2) C17 P1 Mo (7) C21 C23 C (2) C17 P1 C (10) C26 C23 C (2) C11 P1 Mo (7) C26 C23 C (2) C11 P1 C (11) C25 C23 C (2) C11 P1 C (10) C14 C15 C (2) C27 O5 C (17) C20 C19 C (2) C43 C38 P (18) C19 C20 C (2) C43 C38 C (2) C8 C7 C (3) C39 C38 P (17) C30 C29 C (2) C22 C21 C (2) O1 C1 Mo (2) C22 C21 C (2) C39 C40 C (2) C20 C21 C (2) C5 C10 C (3) O4 C4 Mo (2) C42 C41 C (2) C6 C5 P (18) C36 C35 C (2) C10 C5 P (19) C36 C37 C (2) C10 C5 C (2) C41 C42 C (2)
89 C13 C12 C (2) C15 C14 C (2) C18 C17 P (17) C9 C8 C (2) C18 C17 C (2) C8 C9 C (3) C22 C17 P (16) C14 C13 C (2) C19 C18 C (2) C30 C31 C (2) O5 C22 C (19) C29 C30 C (2) O5 C22 C (19) O2 C2 Mo (2) C21 C22 C (2) C35 C36 C (2) C15 C16 C (2) Cl1 C44 Cl (3) C33 C32 P (18) Cl1A C44A Cl2A 115.9(10) Table 6 Hydrogen Atom Coordinates (Å 10 4 ) and Isotropic Displacement Parameters (Å ) for mo_3886_0m_a. Atom x y z U(eq) H H H H H H H H
90 H H H H H H H H H H H H H H H H H H H25A H25B
91 H25C H24A H24B H24C H44A H44B H44C H44D Table 7 Atomic Occupancy for mo_3886_0m_a. Atom Occupancy Atom Occupancy Atom Occupancy Cl (2) Cl (2) C (2) H44A 0.712(2) H44B 0.712(2) Cl2A 0.288(2) C44A 0.288(2) H44C 0.288(2) H44D 0.288(2) Cl1A 0.288(2)
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