Nickel and Platinum PCP Pincer Complexes Incorporating an Acyclic Diaminoalkyl Central Moiety Connecting Imidazole or Pyrazole Rings
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1 ickel and Platinum PCP Pincer Complexes Incorporating an Acyclic Diaminoalkyl Central Moiety Connecting Imidazole or Pyrazole Rings Braulio M. Puerta Lombardi, Rudy M. Braun, Chris Gendy, Chia Yun Chang, Tristram Chivers and Roland Roesler* Department of Chemistry, University of Calgary, 2500 University Drive W, Calgary, AB, T2 14 Canada Figure S1. 1 H MR spectrum for compound S2 Figure S2. 13 C MR spectrum for compound S3 Figure S3. 31 P MR spectrum for compound S4 Figure S4. HSQC MR spectrum for compound S5 Figure S5. 1 H MR spectrum for, -bispyrazolymethane s6 Figure S6. 13 C MR spectrum for, -bispyrazolymethane s7 Figure S7. 1 H MR spectrum for compound S8 Figure S8. 13 C MR spectrum for compound S9 Figure S9. 31 P MR spectrum for compound S10 Figure S10. 1 H MR spectrum for compound S11 Figure S C MR spectrum for compound S12 Figure S P MR spectrum for compound S13 Figure S13, S14, S15. HMBC MR spectrum for compound S14 Figure S16. 1 H MR spectrum for compound S17 Figure S C MR spectrum for compound S18 Figure S P MR spectrum for compound S19 Figure S19. 1 H MR spectrum for compound S20 Figure S C MR spectrum for compound S21 Figure S P MR spectrum for compound S22 Figure S22. HMBC MR spectrum for compound S23 Figure S23. HSQC MR spectrum for compound S24 Figure S24. 1 H MR spectrum for compound S25 Figure S C MR spectrum for compound S26 Figure S P MR spectrum for compound S27 Figure S27. HSQC MR spectrum for compound S28 Crystallographic data for compound S29 Crystallographic data for compound S35 Crystallographic data for compound 5....S41 Crystallographic data for compound S47 Crystallographic data for compound S52
2 S2 Figure S1. 1 H MR (400 MHz, 298 K, CD2Cl2) for 1 ipr 2 P PiPr 2 CH(CH3) CH 4 CH 5 CH2 CH(CH3)2 CH2Cl2
3 S3 Figure S2. DEPTQ 13 C MR (101 MHz, 298 K, CD2Cl2) for 1 CH(CH3)2 ipr 2 P PiPr 2 CH(CH3)2 C 5 H C 4 H 2C 2 P CH2 CD2Cl2
4 S4 Figure S3. 31 P MR (162 MHz, 298 K, toluene-d8) for 1 ipr 2 P PiPr
5 Figure S4. HSQC MR (400 MHz, 298 K, CD2Cl2) for 1 S5
6 Figure S5. 1 H MR (400 MHz, 298 K, CDCl3) for bis(pyrazolyl)methane S CH2 CH 3 CH 5 CH 4 CHCl3
7 S7 Figure S6. DEPTQ 13 C MR (101 MHz, 298 K, toluene-d8) for bis(pyrazolyl)methane 5 C 3 H C 4 H 4 3 C 5 H CH2
8 S8 Figure S7. 1 H MR (400 MHz, 298 K, CDCl3) for 2 ipr 2 P PiPr CH3 CH 4 CH2 CH 3 CH CHCl3
9 S9 Figure S8. DEPTQ 13 C MR (101 MHz, 298 K, toluene-d8) for 2 ipr 2 P PiPr C 5 H CH2 CH(CH3)2 C 3 H C 4 H CH(CH3)2
10 S10 Figure S9. 31 P MR (162 MHz, 298 K, toluene-d8) for 2 ipr 2 P PiPr
11 S11 Figure S10. 1 H MR (400 MHz, 298 K, toluene-d8) for 4 toluene-d7 Br ipr 2 P i PiPr H 4 toluene-d7 CH(CH3)2 CH5 CH 4 2CH CH(CH3)2
12 S12 Figure S C MR (101 MHz, 298 K, toluene-d8) for 4 toluene-d8 C 4 H Br ipr 2 P i PiPr 2 toluene-d8 2C 2 P C 5 H 4 5 H 4 CH(CH3)2 C 4 H CH(CH3)2 C 5 H 2C 2 P 2Ci
13 S13 Figure S P MR (162 MHz, 298 K, toluene-d8) for 4 Br ipr 2 P i PiPr 2 H 4
14 S14 Figure S13. HMBC MR (400 MHz, 298 K, toluene-d8) for 4 Br ipr 2 P i PiPr 2 H 4
15 S15 Figure S14. HMBC MR (400 MHz, 298 K, toluene-d8) for 4 Br ipr 2 P i PiPr 2 H 4
16 S16 Figure S15. HMBC MR (400 MHz, 298 K, toluene-d8) for 4 Br ipr 2 P i PiPr 2 H 4
17 S17 Figure S16. 1 H MR (400 MHz, 298 K, CD2Cl2) for 6 CH 5 CH 4 CH(CH3)2 benzene Cl Cl Pt ipr 2 P H H PiPr 2 CHDCl CH(CH3)2 2CH2 2CH2 CH(CH3)2
18 S18 Figure S C MR (101 MHz, 298 K, CD2Cl2) for 6 C 5 H Cl Cl Pt ipr 2 P H H PiPr 2 CHDCl CH(CH3)2 benzene C 4 H CH(CH3)2 CH2 2C 2 P
19 S19 Figure S P MR (162 MHz, 162 K, CD2Cl2) for 6 Cl Cl Pt ipr 2 P H H PiPr 2 6
20 Figure S19. 1 H MR (400 MHz, 298 K, toluene-d8) for 7 S20 Cl ipr 2 P Pt PiPr 2 toluene-d7 H CH(CH3)2 toluene-d7 CH 4 CH 5 PtCH CH(CH3)2
21 S21 Figure S C MR (101 MHz, 298 K, CD2Cl2) for 7 Cl ipr 2 P Pt PiPr 2 HCPt CD2Cl2 CH(CH3)2 H toluene C 4 H CH(CH3)2 C 5 H CH(CH3)2 toluene toluene 2C 2 P HCPt
22 S22 Figure S P MR (162 MHz, 298 K, CD2Cl2) for 7 Cl ipr 2 P Pt PiPr 2 H 7
23 S23 Figure S22. HMBC MR (400 MHz, 298 K, CD2Cl2) for 7 Cl ipr 2 P Pt PiPr 2 H 7
24 S24 Figure S23. HSQC MR (400 MHz, 298 K, CD2Cl2) for 7 Cl ipr 2 P Pt PiPr 2 H 7
25 S25 Figure S24. 1 H MR (400 MHz, 298 K, CD2Cl2) for 8 CH Cl Cl ipr 2 P Pt PiPr 2 Cl H 8 CDHCl2 CH(CH3)2 CH(CH3)2 PtCH CH(CH3)2 CH(CH3)2 THF-d6
26 S26 Figure S C MR (101 MHz, 298 K, CD2Cl2) for 8 CD2Cl2 CH(CH3)2 Cl Cl ipr 2 P Pt PiPr 2 Cl H 8 CD2Cl2 THF-d8 THF-d8 HCPt CH(CH3)2 2CP C 4 H C 5 H CH(CH3)2
27 S27 Figure S P MR (162 MHz, 298 K, CD2Cl2) for 8 Cl Cl ipr 2 P Pt PiPr 2 Cl H 8
28 Figure S27. HMQC MR (400 MHz, 298 K, CD2Cl2) for 8 S28
29 Figure S28. Solid state structure of 3 with thermal ellipsoids drawn at 50% probability level. All hydrogen atoms except those on the methylene bridge were omitted for clarity. S29
30 S30 Table S1: Crystal data and structure refinement for 3. Identification code 3 Chemical formula C 19H 34Br 2 4iP 2 Molecular weight Temperature 293(2) Wavelength Crystal system ; space group monoclinic ; C 2/c Unit cell dimentions a = (7) Å ; α = 90 b = (18) Å ; β = 96.61(3) c = (3) Å ; γ = 90 Volume (18) ų Z, Calculated density 8, g/cm³ Absorption coefficient /mm F(000) 2432 Theta range for data collection to Limiting indices -43 h 43 ; -10 k 10 ; -18 l 18 Reflexion collected / unique / 4355 [R(int) = ] Completness to theta max 98.7 % Refinement method Full-matrix least-square on F² Data / restraints / parameters 4355 / 237 / 261 Goodness of fit on F² Final R indices [I>2sigma(I)] R1 = ; wr2 = Final R indices [all data] R1 = ; wr2 = Absolute structure parameter Largest diff peak and hole and e/å³
31 S31 Table S2: Atomic coordinates (x 10 4 ) and equivalent isotropic displacements parameters (Å 2 x 10 3 ) for 3. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. Label x y z U(eq) Br (2) (4) (3) 34.39(12) Br (2) (5) (2) 41.71(14) C (9) 5676(4) 4135(2) 25.8(8) C (1.3) 4269(6) 4962(3) 52.9(1.2) C (9) 7316(4) 4622(2) 24.2(7) C (1) 5897(5) 3460(2) 36.4(9) C (1.1) 6646(5) 3670(3) 40.7(1.0) C (1.0) 9910(4) 4916(2) 30.9(8) C (1.2) 10857(5) 5488(3) 45.8(1.1) C (1.2) 10851(5) 4439(3) 40.9(1.0) C (1.1) 8989(5) 6110(2) 32.5(8) C (1.2) 7686(5) 6528(3) 45.2(1.1) C (1.3) 10167(5) 6796(3) 46.0(1.1) C (9) 7142(4) 4585(2) 22.3(7) C (1.1) 8380(5) 3399(2) 33.8(9) C (1.0) 7553(4) 3249(2) 30.6(8) C (1.0) 7392(5) 6101(2) 30.8(8) C (1.1) 9050(5) 6241(3) 41.2(1.0) C (1.2) 6680(6) 6950(3) 46.0(1.1) C (1.0) 4456(4) 5522(2) 32.0(8) C (1.3) 3562(5) 6367(3) 46.4(1.1) (8) 6754(3) (1.8) 23.2(6) (8) 8129(4) (1.9) 30.0(7) (8) 6325(3) (1.8) 24.9(6) (9) 7537(4) 4384(2) 34.7(8) i (2) (5) (3) 25.23(13) P (2) (1.1) (6) 23.2(2) P (2) (1.0) (6) 23.2(2)
32 S32 Table S3: Bond lengths (Ångstrom) and angles ( ) for 3. Br1 - i (7) Br2 - i (8) i1 - P (12) i1 - P (11) C (4) C (4) C (4) C (4) C (5) C (5) C (5) C (4) C (5) C (5) C3 - C (5) C12 - C (6) C2 - P (3) C11 - P (4) C5 - P (4) C14 - P (4) C8 - P (4) C17 - P (4) C5 - C (6) C14 - C (5) C5 - C (5) C14 - C (5) C8 - C (5) C17 - C (6) C8 - C (6) C17 - C (6) Br2 - i1 - Br (3) P1 - i1 - P (4) P1 - i1 - Br (3) P2 - i1 - Br (3) P1 - i1 - Br (4) Br2 - i1 - P (4) 3 - C (3) C2-1 - C (3) C C (3) C4-1 - C (3) C C (3)
33 S C (3) 4 - C (3) 1 - C2 - P (3) 3 - C11 - P (3) 2 - C2 - P (3) 4 - C11 - P (3) C2-1 - C (3) C C (3) C2-2 - C (3) C C (3) C3 - C (3) C13 - C (3) C4 - C (3) C12 - C (3) C2 - P1 - i (11) C11 - P2 - i (12) C5 - P1 - i (13) C14 - P2 - i (13) C8 - P1 - i (13) C17 - P2 - i (12) C2 - P1 - C (17) C11 - P2 - C (16) C2 - P1 - C (16) C11 - P2 - C (17) C5 - P1 - C (18) C17 - P2 - C (18) C6 - C5 - P (3) C15 - C14 - P (3) C7 - C5 - P (3) C16 - C14 - P (3) C10 - C8 - P (3) C18 - C17 - P (3) C9 - C8 - P (3) C19 - C17 - P (3) C6 - C5 - C (3) C15 - C14 - C (3) C9 - C8 - C (3) C19 - C17 - C (3)
34 S34 Table S4: Hydrogen coordinates (x 10 4 ) and isotropic displacements parameters (Å 2 x 10 3 ) for 3. Label x y z U(eq) H10A H10B H10C H H H H15A H15B H15C H16A H16B H16C H H18A H18B H18C H19A H19B H19C H1A H1B H H H H6A H6B H6C H7A H7B H7C H H9A H9B H9C
35 Figure S29. Solid state structure of 4 with thermal ellipsoids drawn at 50% probability level. All hydrogen atoms except those on the methylene bridge were omitted for clarity. S35
36 S36 Table S5: Crystal data and structure refinement for 4. Identification code 4 Chemical formula C 19H 33Br 4iP 2 Molecular weight Temperature 153(2) Wavelength Crystal system ; space group monoclinic ; P 21/c Unit cell dimentions a = (2) Å ; α = 90 b = (3) Å ; β = (3) c = (3) Å ; γ = 90 Volume (11) ų Z, Calculated density 4, g/cm³ Absorption coefficient /mm F(000) 1072 Theta range for data collection to Limiting indices -13 h 13 ; -19 k 19 ; -17 l 17 Reflexion collected / unique 8854 / 4532 [R(int) = ] Completness to theta max 98.8 % Refinement method Full-matrix least-square on F² Data / restraints / parameters 4532 / 243 / 252 Goodness of fit on F² Final R indices [I>2sigma(I)] R1 = ; wr2 = Final R indices [all data] R1 = ; wr2 = Absolute structure parameter Largest diff peak and hole and e/å³
37 S37 Table S6: Atomic coordinates (x 10 4 ) and equivalent isotropic displacements parameters (Å 2 x 10 3 ) for 4. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. Label x y z U(eq) Br (4) (2) (3) 31.62(15) C1 6483(3) 3327(2) 7157(2) 20.1(7) C (4) 2480(3) 8659(3) 38.7(1.0) C (3) 3034(2) 6539(3) 22.5(7) C (3) 3974(2) 5660(3) 28.2(8) C (4) 3766(2) 5253(3) 32.4(9) C (3) 2463(3) 8184(3) 31.9(9) C (4) 3323(3) 8558(3) 44.7(1.1) C (4) 2211(3) 7514(4) 42.5(1.1) C (3) 1362(2) 7024(3) 27.6(8) C (4) 711(2) 7807(3) 37.5(9) C (4) 1256(2) 6501(3) 39.4(1.0) C2 8167(3) 4225(2) 8207(3) 22.6(7) C3 8491(3) 4974(2) 7143(3) 25.7(8) C4 7525(3) 4486(2) 6599(3) 25.2(7) C5 8412(3) 4221(2) 10254(3) 24.1(7) C6 7191(4) 4677(3) 10005(3) 34.7(9) C7 8806(4) 3785(3) 11259(3) 33.9(9) C8 9721(3) 3015(2) 9532(3) 25.9(8) C (3) 3548(3) 9862(3) 37.1(9) (3) (1.6) 7282(2) 19.8(6) (3) (1.8) 8151(2) 25.2(6) (3) (1.6) 6497(2) 20.5(6) (3) (1.9) 5790(2) 29.2(7) i (4) (2) (3) 18.26(15)
38 S38 Table S7: Bond lengths (Ångstrom) and angles ( ) for 4. Br1 - i (7) C1 - i (3) i1 - P (11) i1 - P (12) C (4) C (4) C (4) C (4) C (5) C (5) C (4) C (4) C (5) C (5) C3 - C (5) C12 - C (5) C2 - P (4) C11 - P (4) C5 - P (4) C14 - P (4) C8 - P (4) C17 - P (4) C5 - C (5) C14 - C (6) C5 - C (5) C14 - C (5) C8 - C (5) C17 - C (5) C8 - C (6) C17 - C (6) P1 - i1 - P (4) C1 - i1 - Br (10) P1 - i1 - Br (4) P2 - i1 - Br (4) C1 - i1 - P (10) C1 - i1 - P (10) 1 - C (3) 1 - C1 - i (2) 3 - C1 - i (2) 2 - C (3) 4 - C (3)
39 S39 C2-1 - C (3) C C (3) C4-1 - C (3) C C (3) C2-1 - C (3) C C (3) C2-2 - C (3) C C (3) C4 - C (3) 4 - C13 - C (3) C3 - C (3) 3 - C12 - C (3) 1 - C2 - P (2) 3 - C11 - P (2) 2 - C2 - P (3) 4 - C11 - P (3) C2 - P1 - i (12) C11 - P2 - i (12) C5 - P1 - i (12) C17 - P2 - i (12) C8 - P1 - i (13) C14 - P2 - i (13) C2 - P1 - C (17) C11 - P2 - C (18) C2 - P1 - C (16) C11 - P2 - C (17) C8 - P1 - C (17) C14 - P2 - C (18) C6 - C5 - P (2) C15 - C14 - P (3) C7 - C5 - P (3) C16 - C14 - P (3) C9 - C8 - P (3) C18 - C17 - P (3) C10 - C8 - P (3) C19 - C17 - P (3) C6 - C5 - C (3) C16 - C14 - C (3) C10 - C8 - C (3) C19 - C17 - C (3)
40 S40 Table S8: Hydrogen coordinates (x 10 4 ) and isotropic displacements parameters (Å 2 x 10 3 ) for 4. Label x y z U(eq) H H10A H10B H10C H H H H15A H15B H15C H16A H16B H16C H H18A H18B H18C H19A H19B H19C H H H H6A H6B H6C H7A H7B H7C H H9A H9B H9C
41 Figure S30. Solid state structure of 5 with thermal ellipsoids drawn at 50% probability level. All hydrogen atoms except those on the methylene bridge were omitted for clarity. S41
42 S42 Table S9: Crystal data and structure refinement for 5. Identification code 5 Chemical formula C 19H 34Br 4iP 2 Molecular weight Temperature 153(2) Wavelength Crystal system ; space group monoclinic; P 21/c Unit cell dimentions a = (2) Å ; α = b = (4) Å ; β = (10) c = (6) Å ; γ = Volume (15) ų Z, Calculated density 4, g/cm³ Absorption coefficient /mm F(000) 1076 Theta range for data collection to Limiting indices -17 h 17 ; -11 k 11 ; -26 l 26 Reflexion collected / unique / 5163 [R(int) = ] Completness to theta max 98.9 % Refinement method Full-matrix least-square on F² Data / restraints / parameters 5163 / 0 / 252 Goodness of fit on F² Final R indices [I>2sigma(I)] R1 = ; wr2 = Final R indices [all data] R1 = ; wr2 = Largest diff peak and hole and e/å³
43 S43 Table S10: Atomic coordinates (x 10 4 ) and equivalent isotropic displacements parameters (Å 2 x 10 3 ) for 5. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. Label x y z U(eq) Br (3) (4) (2) 35.55(13) C1 1462(2) 8646(4) (1.5) 27.9(7) C10 707(3) 3594(4) 865.8(1.9) 46.4(1.0) C (2) 7899(3) (1.6) 28.3(7) C (3) 10138(4) (1.9) 38.8(9) C (3) 9900(4) 3089(2) 41.4(9) C (3) 5248(4) (1.9) 37.7(9) C (3) 3787(4) 3678(2) 51.9(1.1) C (4) 5202(5) 2809(2) 61.2(1.3) C (3) 6033(4) (1.6) 35.9(8) C (3) 6749(4) (1.9) 44.9(1.0) C (3) 6637(5) (1.9) 55.1(1.2) C2 1032(2) 7869(3) (1.6) 27.1(7) C3 398(3) 9813(4) 919.4(1.7) 36.2(8) C4 682(3) 10074(4) (1.8) 34.1(8) C5 2439(3) 6109(4) (1.7) 35.8(8) C6 3115(3) 7349(5) 1457(2) 46.3(1.0) C7 2083(3) 6166(5) 454.9(1.9) 49.8(1.1) C8 443(3) 5142(3) 931.7(1.6) 32.2(8) C9-406(3) 5237(4) (1.9) 44.8(1.0) (1.9) 8844(3) (1.3) 25.3(6) 2 619(2) 8432(3) 812.8(1.4) 33.5(7) (1.9) 8871(3) (1.3) 28.2(6) (2) 8509(3) (1.5) 38.4(7) i (3) (4) (2) 26.58(14)
44 S44 Table S11: Bond lengths (Ångstrom) and angles ( ) for 5. Br1 - i (5) i1 - P (9) i1 - P (10) C (4) C (4) C (4) C (4) C (4) C (4) C (4) C (4) C (4) C (5) C3 - C (5) C12 - C (6) C2 - P (3) C11 - P (3) C5 - P (4) C14 - P (4) C8 - P (3) C17 - P (4) C5 - C (5) C14 - C (5) C5 - C (5) C14 - C (6) C8 - C (5) C17 - C (5) C8 - C (6) C17 - C (5) P1 - i1 - Br (3) P2 - i1 - Br (3) P2 - i1 - P (4) 1 - C (3) C4-1 - C (3) C C (3) C4-1 - C (3) C C (3) C2-1 - C (3) C C (3) 2 - C (3) 4 - C (3)
45 S45 C2-2 - C (3) C C (3) C4 - C (3) C12 - C (3) C3 - C (3) C13 - C (3) 1 - C2 - P (2) 3 - C11 - P (2) 2 - C2 - P (2) 4 - C11 - P (3) C2 - P1 - i (11) C11 - P2 - i (11) C5 - P1 - i (12) C14 - P2 - i (13) C8 - P1 - i (12) C17 - P2 - i (12) C2 - P1 - C (16) C11 - P2 - C (16) C2 - P1 - C (15) C11 - P2 - C (16) C8 - P1 - C (17) C17 - P2 - C (17) C10 - C8 - P (3) C15 - C14 - P (3) C6 - C5 - P (2) C16 - C14 - P (3) C7 - C5 - P (3) C18 - C17 - P (3) C9 - C8 - P (2) C19 - C17 - P (3) C7 - C5 - C (3) C15 - C14 - C (3) C9 - C8 - C (3) C18 - C17 - C (3)
46 S46 Table S12: Hydrogen coordinates (x 10 4 ) and isotropic displacements parameters (Å 2 x 10 3 ) for 5. Label x y z U(eq) H10A H10B H10C H H H H15A H15B H15C H16A H16B H16C H H18A H18B H18C H19A H19B H19C H1A H1B H H H H6A H6B H6C H7A H7B H7C H H9A H9B H9C
47 Figure S31. Solid state structure of 7 with thermal ellipsoids drawn at 50% probability level. All hydrogen atoms except those on the methylene bridge were omitted for clarity. S47
48 S48 Table S13: Crystal data and structure refinement for 7. Identification code 7 Chemical formula C 19H 33Cl 4P 2Pt Molecular weight Temperature 173(2) Wavelength Crystal system ; space group monoclinic ; P 21/c Unit cell dimentions a = (2) Å ; α = 90 b = (3) Å ; β = (10) c = (4) Å ; γ = 90 Volume (10) ų Z, Calculated density 4, g/cm³ Absorption coefficient /mm F(000) 1200 Theta range for data collection to Limiting indices -14 h 14; -19 k 19; -17 l 17 Reflexion collected / unique / 4718 [R(int) = ] Completness to theta max % Refinement method Full-matrix least-square on F² Data / restraints / parameters 4718 / 0 / 252 Goodness of fit on F² Final R indices [I>2sigma(I)] R1 = ; wr2 = Final R indices [all data] R1 = ; wr2 = Largest diff peak and hole and e/å³
49 S49 Table S14: Atomic coordinates (x 10 4 ) and equivalent isotropic displacements parameters (Å 2 x 10 3 ) for 7. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. Label x y z U(eq) C1 3414(2) (1.5) (1.7) 14.8(5) C (3) 8855(2) 8627(2) 34.1(7) C (2) (1.6) (1.8) 16.9(5) C (2) (1.6) (1.9) 20.3(5) C (3) (1.7) 7835(2) 22.5(5) C (2) (1.7) (1.9) 19.8(5) C (3) 6367(2) 3806(2) 30.1(6) C (3) (1.9) 4984(2) 29.6(6) C17 131(2) (1.8) 5519(2) 22.1(5) C18 190(3) 7577(2) 6393(3) 36.6(7) C19-973(2) 6467(2) 5189(2) 30.5(6) C2 5647(2) (1.6) (1.9) 18.3(5) C3 6429(3) (1.8) 9747(2) 26.6(6) C4 5212(3) (1.7) (1.9) 22.5(5) C5 6324(3) 7589(2) 6902(2) 28.6(6) C6 6243(3) 6706(2) 6520(3) 42.4(8) C7 7638(3) 7820(2) 7571(3) 39.4(8) C8 5498(2) (1.7) 8082(2) 23.1(6) C9 5288(3) (1.9) 7308(2) 34.6(7) Cl (7) (5) (5) 30.79(15) (1.9) (1.3) (1.5) 15.7(4) (2) (1.5) (1.7) 24.8(5) (1.9) (1.3) (1.5) 15.6(4) (2) (1.4) (1.7) 23.4(5) P (6) (4) (5) 16.85(14) P (5) (4) (4) 14.28(12) Pt (2) (2) (2) 13.27(5)
50 S50 Table S15: Bond lengths (Ångstrom) for 7. C1 - Pt (2) Cl1 - Pt (6) P1 - Pt (6) P2 - Pt (6) C (3) C (3) C2 - P (3) C11 - P (3) C5 - P (3) C14 - P (3) C8 - P (3) C17 - P (3) C (3) C (3) C (3) C (3) C (3) C (3) C (4) C (3) C3 - C (4) C12 - C (4) C5 - C (5) C14 - C (4) C5 - C (4) C14 - C (4) C8 - C (4) C17 - C (4) C8 - C (4) C17 - C (4) P1 - Pt1 - P (2) C1 - Pt1 - Cl (7) P1 - Pt1 - Cl (2) P2 - Pt1 - Cl (2) C1 - Pt1 - P (7) C1 - Pt1 - P (7) 3 - C (19) 1 - C1 - Pt (15) 3 - C1 - Pt (15) 1 - C2 - P (18) 3 - C11 - P (18) 2 - C2 - P (2) 4 - C11 - P (2) 2 - C (2) 4 - C (2) C2-1 - C (2) C C (2) C4-1 - C (2) C C (2) C2-1 - C (2) C C (2) C2-2 - C (2) C C (2) C3 - C (2) C13 - C (2) C4 - C (2) C12 - C (2) C2 - P1 - Pt (9) C11 - P2 - Pt (8) C5 - P1 - Pt (10) C17 - P2 - Pt (9) C8 - P1 - Pt (9) C14 - P2 - Pt (9) C2 - P1 - C (14) C11 - P2 - C (12) C2 - P1 - C (12) C11 - P2 - C (12) C5 - P1 - C (14) C14 - P2 - C (12) C6 - C5 - P (2) C15 - C14 - P (2) C7 - C5 - P (2) C16 - C14 - P (18) C9 - C8 - P (2) C19 - C17 - P (2) C10 - C8 - P (19) C18 - C17 - P (2) C6 - C5 - C (3) C15 - C14 - C (2) C9 - C8 - C (3) C18 - C17 - C (3)
51 S51 Table S16: Hydrogen coordinates (x 10 4 ) and isotropic displacements parameters (Å 2 x 10 3 ) for 7. Label x y z U(eq) H H10A H10B H10C H H H H15A H15B H15C H16A H16B H16C H H18A H18B H18C H19A H19B H19C H H H H6A H6B H6C H7A H7B H7C H H9A H9B H9C
52 Figure S32. Solid state structure of 9 with thermal ellipsoids drawn at 50% probability level. All hydrogen atoms except those on the methylene bridge were omitted for clarity. S52
53 S53 Table S17: Crystal data and structure refinement for 9. Identification code 9 Chemical formula C 19H 34Br 2Co 4P 2 Molecular weight Temperature 293(2) Wavelength Crystal system ; space group triclinic ; P -1 Unit cell dimentions a = (17) Å ; α = 68.96(3) b = (3) Å ; β = 76.06(3) c = (3) Å ; γ = 78.83(3) Volume (5) ų Z, Calculated density 2, g/cm³ Absorption coefficient /mm F(000) 606 Theta range for data collection to Limiting indices -10 h 10 ; -14 k 14 ; -15 l 15 Reflexion collected / unique 8244 / 4447 [R(int) = ] Completness to theta max 98.4 % Refinement method Full-matrix least-square on F² Data / restraints / parameters 4447 / 6 / 261 Goodness of fit on F² Final R indices [I>2sigma(I)] R1 = ; wr2 = Final R indices [all data] R1 = ; wr2 = Largest diff peak and hole and e/å³
54 S54 Table S18: Atomic coordinates (x 10 4 ) and equivalent isotropic displacements parameters (Å 2 x 10 3 ) for 9. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. Label x y z U(eq) Br (5) (3) (4) 40.95(14) Br (5) (3) (3) 35.43(13) C1 7518(4) 6209(3) 4948(3) 24.9(7) C (6) 3338(4) 8200(4) 49.3(1.1) C (4) 8261(3) 4027(3) 26.7(7) C (5) 8906(3) 4369(3) 33.8(9) C (5) 8235(3) 5416(3) 31.3(8) C (6) 9628(4) 2993(4) 48.3(1.1) C (9) 9537(8) 2341(7) 104(3) C (6) 9414(4) 4178(4) 50.7(1.2) C (6) 9602(4) 1815(3) 44.7(1.0) C (7) 8991(5) 1647(4) 58.5(1.3) C (9) 10198(6) 734(4) 76.7(1.8) C2 9060(4) 6078(3) 6418(3) 26.7(7) C (5) 6239(3) 6327(3) 33.6(8) C (4) 6473(3) 5224(3) 33.5(8) C5 7660(5) 6837(4) 8231(3) 38.4(9) C6 7096(6) 8043(4) 7505(4) 50.5(1.2) C7 6705(6) 6579(5) 9407(4) 52.9(1.2) C8 8176(5) 4330(4) 8590(3) 36.4(9) C9 9833(5) 4254(4) 8852(4) 48.0(1.1) Co (6) (4) (4) 24.81(14) (3) 6240(2) 5369(2) 23.9(6) (4) 6479(3) 4635(3) 30.1(7) (3) 7248(2) 4873(2) 22.8(6) (3) 7222(2) 5729(2) 24.7(6) P (1.1) (8) (8) 26.1(2) P (1.2) (8) (8) 29.9(2)
55 S55 Table S19: Bond lengths (Ångstrom) and angles ( ) for 9. Br1 - Co1 Co1 - P1 C1-1 C2-1 C2 - C3 1-2 C4-2 C3 - C4 C2 - P1 C5 - P1 C8 - P1 C5 - C6 C5 - C7 C8 - C9 C8 - C (7) (11) 1.446(4) 1.375(5) 1.378(5) 1.352(4) 1.322(5) 1.388(6) 1.815(4) 1.845(4) 1.840(4) 1.519(6) 1.533(6) 1.532(6) 1.509(6) Br2 - Co1 Co1-4 C1-3 C11-3 C11 - C C13-4 C12 - C13 C11 - P2 C14 - P2 C17 - P2 C14 - C15 C14 - C16 C17 - C18 C17 - C (10) 2.017(3) 1.465(4) 1.356(5) 1.384(5) 1.356(4) 1.331(5) 1.385(5) 1.824(4) 1.877(4) 1.868(5) 1.547(8) 1.517(6) 1.511(7) 1.521(7) Br1 - Co1 - Br2 Br1 - Co1 - P1 4 - Co1 - Br1 1 - C C C2 1 - C2 - C3 C2-1 - C1 C C2 - C3 - C4 2 - C4 - C3 C3 - C2 - P1 1 - C2 - P1 C6 - C5 - P1 C7 - C5 - P1 C9 - C8 - P1 C10 - C8 - P1 C2 - P1 - C5 C2 - P1 - C8 C8 - P1 - C5 C2 - P1 - Co1 C5 - P1 - Co1 C8 - P1 - Co1 C10 - C8 - C9 C6 - C5 - C (3) (4) (9) 113.2(3) 117.0(3) 112.3(3) 105.2(3) 130.7(3) 104.5(3) 105.7(3) 112.2(3) 129.0(3) 125.8(3) 109.4(3) 111.4(3) 114.8(3) 111.2(3) (18) (18) 105.2(2) (12) (14) (14) 110.4(4) 111.0(4) 4 - Co1 - P1 Br2 - Co1 - P1 4 - Co1 - Br C C C11 - C12 C C1 C C11 - C12 - C C13 - C12 C12 - C11 - P2 3 - C11 - P2 C15 - C14 - P2 C16 - C14 - P2 C18 - C17 - P2 C19 - C17 - P2 C11 - P2 - C14 C11 - P2 - C17 C17 - P2 - C14 C Co Co1 C16 - C14 - C15 C18 - C17 - C (9) (4) (9) 118.3(3) 112.0(3) 105.4(3) 129.6(3) 105.6(3) 106.6(3) 110.5(3) 132.7(3) 121.9(3) 106.5(3) 115.0(3) 111.3(3) 109.2(4) 99.93(18) 98.21(19) 99.6(2) 129.1(2) 125.1(2) 108.4(5) 111.4(4)
56 S56 Table S20: Hydrogen coordinates (x 10 4 ) and isotropic displacements parameters (Å 2 x 10 3 ) for 9. Label x y z U(eq) H10A H10B H10C H H H H15A H15B H15C H16A H16B H16C H H18A H18B H18C H19A H19B H19C H1A H1B H H H H6A H6B H6C H7A H7B H7C H H9A H9B H9C
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