Hydrogen Tunneling in Protonolysis of Platinum(II) and Palladium(II) Methyl Complexes: Mechanistic Implications
John E. Bercaw; George S. Chen; Jay A. Labinger; Bo-Lin Lin; Journal of the American Chemical Society 130 (2008) 17654–17655; doi:10.1021/ja807427d

data_4108959
_publ_contact_author
;       Michael W. Day
        Beckman Institute
        California Institute of Technology
        Pasadena, CA  91125
        USA
;
_publ_contact_author_email       mikeday@caltech.edu
_publ_contact_author_fax         '(626) 449 4159'
_publ_contact_author_phone       '(626) 395 2734'
_publ_section_title
;
 Hydrogen Tunneling in Protonolysis of Platinum(II) and Palladium(II)
 Methyl Complexes: Mechanistic Implications
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17654
_journal_page_last               17655
_journal_paper_doi               10.1021/ja807427d
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C12 H28 N2 Pd'
_chemical_formula_sum            'C12 H28 N2 Pd'
_chemical_formula_weight         306.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
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_symmetry_space_group_name_Hall  'C 2c -2'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7968(4)
_cell_length_b                   14.4109(6)
_cell_length_c                   10.9609(5)
_cell_measurement_reflns_used    6839
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.02
_cell_measurement_theta_min      2.32
_cell_volume                     1389.51(11)
_computing_cell_refinement       'Bruker SAINT v6.45A'
_computing_data_collection       'Bruker SMART v5.630'
_computing_data_reduction        'Bruker SAINT v6.45A'
_computing_molecular_graphics    'Bruker XP v5.1'
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_computing_structure_solution    'Bruker XS v6.12'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
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_diffrn_measurement_method       '\w scans at 5 \f settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
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_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
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_diffrn_reflns_theta_max         42.65
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  0.8801
_exptl_absorpt_correction_T_min  0.7613
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
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_exptl_crystal_density_meas      0
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             640
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    Riding
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_refine_ls_number_reflns         4181
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_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_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
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_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                3385
_reflns_number_total             4181
_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           lbl01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

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

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4108959