Dynamic, Reversible Oxidative Addition of Highly Polar Bonds to a Transition Metal.
Bertermann, Rüdiger; Böhnke, Julian; Braunschweig, Holger; Dewhurst, Rian D.; Kupfer, Thomas; Muessig, Jonas H.; Pentecost, Leanne; Radacki, Krzysztof; Sen, Sakya S.; Vargas, Alfredo; Journal of the American Chemical Society 138 (2016) 16140–16147; doi:10.1021/jacs.6b10609

data_4131197
_publ_section_title
;
 Dynamic, Reversible Oxidative Addition of Highly Polar Bonds to a
 Transition Metal.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16140
_journal_page_last               16147
_journal_paper_doi               10.1021/jacs.6b10609
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C53 H66 Br3 F4 In N3 P Pt'
_chemical_formula_sum            'C53 H66 Br3 F4 In N3 P Pt'
_chemical_formula_weight         1401.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.732(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0165(8)
_cell_length_b                   22.8785(15)
_cell_length_c                   18.2202(13)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.41
_cell_volume                     5423.5(6)
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33804
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.386
_diffrn_reflns_theta_min         1.801
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_exptl_absorpt_coefficient_mu    5.292
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.281
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         11090
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+0.9301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9447
_reflns_number_total             11090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b10609_si_002.cif
_cod_data_source_block           14
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4131197
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.215
_shelx_estimated_absorpt_t_max   0.340
_shelx_res_checksum              6972
_shelx_hkl_checksum              56491