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_4113242
_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            'C47 H50 B F3 O5 P2 Pd S'
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_atom_sites_solution_primary     'Patteron method'
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 95.8550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2666(7)
_cell_length_b                   17.4832(10)
_cell_length_c                   19.2115(10)
_cell_measurement_reflns_used    22373
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.28
_cell_volume                     4432.7(4)
_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 0.950
_diffrn_measured_fraction_theta_max 0.950
_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            90844
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.8941
_exptl_absorpt_correction_T_min  0.8344
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
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_exptl_crystal_description       Fragment
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_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.002
_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          0.0701
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                7182
_reflns_number_total             10664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046415ssi20040707_052035_1.cif
_cod_data_source_block           complex1
_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               4113242