Synthetic, Structural, and Mechanistic Aspects of an Amine Activation Process Mediated at a Zwitterionic Pd(II) Center
Connie C. Lu; Jonas C. Peters; Journal of the American Chemical Society 126 (2004) 15818–15832; doi:10.1021/ja046415s

data_4113243
_publ_section_title
;
 Synthetic, Structural, and Mechanistic Aspects of an Amine Activation
 Process Mediated at a Zwitterionic Pd(II) Center
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15818
_journal_page_last               15832
_journal_paper_doi               10.1021/ja046415s
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C52 H47 B Cl4 F3 N O3 P2 Pd S'
_chemical_formula_weight         1143.92
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 112.1880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3584(11)
_cell_length_b                   17.4150(12)
_cell_length_c                   19.5418(13)
_cell_measurement_reflns_used    25758
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.75
_cell_volume                     5154.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT v6.2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans at 7 f settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            104619
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.9661
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dichroic Pink/Yellow'
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       Plate
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_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.106
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                8471
_reflns_number_total             12279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046415ssi20040707_052035_2.cif
_cod_data_source_block           complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Difference Fourier map' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4113243