Stereocontrol mechanism in CO/p-methylstyrene copolymerisation catalysed by aryl-alpha-diimine Pd(II) complexes.
Carfagna, Carla; Gatti, Giuseppe; Mosca, Luca; Passeri, Alessandra; Paoli, Paola; Guerri, Annalisa; Chemical communications (Cambridge, England)  (2007) 4540–4542; doi:10.1039/b707107h

data_7102244
_publ_section_title
;
 Stereocontrol mechanism in CO/p-methylstyrene copolymerisation
 catalysed by aryl-alpha-diimine Pd(II) complexes.
;
_journal_issue                   43
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4540
_journal_page_last               4542
_journal_paper_doi               10.1039/b707107h
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C31 H37 N2 O Pd 1+, C32 H12 B F24 -1'
_chemical_formula_sum            'C63 H49 B F24 N2 O Pd'
_chemical_formula_weight         1423.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.038(15)
_cell_angle_beta                 91.163(13)
_cell_angle_gamma                100.135(15)
_cell_formula_units_Z            4
_cell_length_a                   15.903(3)
_cell_length_b                   17.905(4)
_cell_length_c                   23.331(4)
_cell_measurement_reflns_used    85290
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.06
_cell_measurement_theta_min      3.91
_cell_volume                     6330.5(19)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.2 (release 07-07-2006 CrysAlis171 .NET)
(compiled Jul 10 2006,00:11:42)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.2 (release 07-07-2006 CrysAlis171 .NET)
(compiled Jul 10 2006,00:11:42)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.2 (release 07-07-2006 CrysAlis171 .NET)
(compiled Jul 10 2006,00:11:42)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
1 omega -62.00 -16.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -39.1696 45.0000 240.0000 0.0000 0.0000 46

2 omega -62.00 -16.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
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3 omega -16.00 30.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -39.1696 45.0000 240.0000 0.0000 0.0000 46

4 omega 63.00 114.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 42.2796 75.0000 240.0000 0.0000 0.0000 51

5 omega 8.00 36.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 42.2796 90.0000 258.0000 0.0000 0.0000 28

6 omega 65.00 111.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 42.2796 45.0000 240.0000 0.0000 0.0000 46

7 omega 12.00 63.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 42.2796 75.0000 0.0000 0.0000 0.0000 51

8 omega 22.00 72.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 42.2796 -75.0000 240.0000 0.0000 0.0000 50

9 omega -29.00 21.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 42.2796 -75.0000 120.0000 0.0000 0.0000 50

10 omega -119.00 -69.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -89.0000 75.0000 120.0000 0.0000 0.0000 50

11 omega -112.00 -66.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -89.0000 -40.0000 151.0000 0.0000 0.0000 46

12 phi 0.00 60.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
-40.0000 -89.0000 0.0000 - 0.0000 0.0000 60

13 omega -68.00 -18.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -89.0000 75.0000 120.0000 0.0000 0.0000 50

14 omega -68.00 -18.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -89.0000 75.0000 240.0000 0.0000 0.0000 50

15 omega 123.00 169.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 45.0000 0.0000 0.0000 0.0000 46

16 omega 78.00 135.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -90.0000 202.0000 0.0000 0.0000 57

17 omega 25.00 70.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -112.0000 323.0000 0.0000 0.0000 45

18 omega 71.00 121.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 73.0000 -86.0000 0.0000 0.0000 50

19 omega 76.00 123.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -33.0000 296.0000 0.0000 0.0000 47

20 omega 74.00 125.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 84.0000 59.0000 0.0000 0.0000 51

21 omega 70.00 120.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 75.0000 0.0000 0.0000 0.0000 50

22 omega 70.00 115.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -110.0000 80.0000 0.0000 0.0000 45

23 omega 19.00 66.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -7.0000 242.0000 0.0000 0.0000 47

24 omega 70.00 120.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 75.0000 120.0000 0.0000 0.0000 50

25 omega 114.00 171.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 151.0000 297.0000 0.0000 0.0000 57

26 omega 122.00 169.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 60.0000 -29.0000 0.0000 0.0000 47

27 omega 30.00 76.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -50.0000 180.0000 0.0000 0.0000 46

28 omega 69.00 114.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -106.0000 343.0000 0.0000 0.0000 45

29 omega 62.00 120.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 14.0000 309.0000 0.0000 0.0000 58

30 omega 72.00 118.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -118.0000 205.0000 0.0000 0.0000 46

31 omega 79.00 132.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -83.0000 89.0000 0.0000 0.0000 53

32 omega 67.00 112.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -103.0000 247.0000 0.0000 0.0000 45

33 omega 77.00 123.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -45.0000 120.0000 0.0000 0.0000 46

34 omega 77.00 123.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -45.0000 240.0000 0.0000 0.0000 46

35 omega 74.00 125.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 84.0000 22.0000 0.0000 0.0000 51

36 omega 31.00 77.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -45.0000 0.0000 0.0000 0.0000 46

37 omega 80.00 130.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -75.0000 120.0000 0.0000 0.0000 50

38 omega 79.00 131.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -80.0000 267.0000 0.0000 0.0000 52

39 omega 66.00 111.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -98.0000 268.0000 0.0000 0.0000 45

40 omega 76.00 124.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -29.0000 117.0000 0.0000 0.0000 48

41 omega 27.00 75.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -31.0000 239.0000 0.0000 0.0000 48

42 omega 20.00 77.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -90.0000 202.0000 0.0000 0.0000 57

43 omega 80.00 130.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -75.0000 0.0000 0.0000 0.0000 50

44 omega 71.00 121.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 74.0000 -21.0000 0.0000 0.0000 50

45 omega 66.00 113.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -7.0000 242.0000 0.0000 0.0000 47

46 omega 113.00 160.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -7.0000 242.0000 0.0000 0.0000 47

47 omega 27.00 75.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -29.0000 117.0000 0.0000 0.0000 48

48 omega 71.00 121.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 73.0000 148.0000 0.0000 0.0000 50

49 omega 77.00 124.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -58.0000 149.0000 0.0000 0.0000 47

50 omega 83.00 130.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 5.0000 121.0000 0.0000 0.0000 47

51 omega 77.00 123.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -49.0000 359.0000 0.0000 0.0000 46

52 omega 78.00 136.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -92.0000 295.0000 0.0000 0.0000 58

53 omega 21.00 66.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -101.0000 307.0000 0.0000 0.0000 45

54 omega 123.00 169.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 58.0000 -14.0000 0.0000 0.0000 46

55 omega 76.00 128.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
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56 omega 26.00 72.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -118.0000 205.0000 0.0000 0.0000 46

57 omega 75.00 122.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 59.0000 180.0000 0.0000 0.0000 47

58 omega 122.00 169.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 59.0000 180.0000 0.0000 0.0000 47

59 omega 121.00 170.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 71.0000 96.0000 0.0000 0.0000 49

60 omega 121.00 170.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 70.0000 78.0000 0.0000 0.0000 49

61 omega 29.00 79.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -75.0000 240.0000 0.0000 0.0000 50

62 omega 121.00 171.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 74.0000 263.0000 0.0000 0.0000 50

63 omega 66.00 111.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -101.0000 307.0000 0.0000 0.0000 45

64 omega 19.00 64.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -94.0000 311.0000 0.0000 0.0000 45

65 omega 75.00 122.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 60.0000 -29.0000 0.0000 0.0000 47

66 omega 117.00 172.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 145.0000 308.0000 0.0000 0.0000 55

67 omega 25.00 70.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -111.0000 50.0000 0.0000 0.0000 45

68 omega 71.00 117.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -113.0000 285.0000 0.0000 0.0000 46

69 omega 24.00 76.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
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70 omega 80.00 128.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
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71 omega 77.00 124.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
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72 omega 71.00 120.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 71.0000 176.0000 0.0000 0.0000 49

73 omega 72.00 121.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 70.0000 78.0000 0.0000 0.0000 49

74 omega 72.00 121.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 70.0000 57.0000 0.0000 0.0000 49

75 omega 30.00 76.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
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76 omega 79.00 129.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -73.0000 31.0000 0.0000 0.0000 50

77 omega 118.00 172.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 142.0000 227.0000 0.0000 0.0000 54

78 omega 71.00 116.00 1.0000 3.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -112.0000 323.0000 0.0000 0.0000 45
;
_diffrn_measurement_device_type  'Oxford Diffraction Excalibur PX Ultra CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_UB_11      -0.0801658843
_diffrn_orient_matrix_UB_12      -0.0269741986
_diffrn_orient_matrix_UB_13      0.0319088799
_diffrn_orient_matrix_UB_21      0.0463235010
_diffrn_orient_matrix_UB_22      -0.0594825762
_diffrn_orient_matrix_UB_23      0.0200958325
_diffrn_orient_matrix_UB_31      0.0364089679
_diffrn_orient_matrix_UB_32      0.0631343943
_diffrn_orient_matrix_UB_33      0.0580256308
_diffrn_radiation_monochromator  'Oxford Diffraction, Enhance ULTRA assembly'
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54140
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            176884
_diffrn_reflns_theta_full        71.06
_diffrn_reflns_theta_max         71.06
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    3.383
_exptl_absorpt_correction_T_max  0.5083
_exptl_absorpt_correction_T_min  0.4292
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.2 (release 07-07-2006 CrysAlis171 .NET)
(compiled Jul 10 2006,00:11:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         5.284
_refine_diff_density_min         -2.654
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1674
_refine_ls_number_reflns         24149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+12.0291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                19884
_reflns_number_total             24149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707107h.txt
_cod_data_source_block           ap15
_cod_database_code               7102244