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_4131188
_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         'C40 H59 Br3 Cl2 In N2 P Pt'
_chemical_formula_sum            'C40 H59 Br3 Cl2 In N2 P Pt'
_chemical_formula_weight         1219.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90
_cell_angle_beta                 100.154(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.252(3)
_cell_length_b                   13.5715(18)
_cell_length_c                   14.616(3)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.59
_cell_volume                     2197.0(8)
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector (Apex2)'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_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  0.0707
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53290
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_min         1.415
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    6.621
_exptl_absorpt_correction_T_max  0.1848
_exptl_absorpt_correction_T_min  0.0465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.777
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.055(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         8927
_refine_ls_number_restraints     241
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0533
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                8565
_reflns_number_total             8927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b10609_si_001.cif
_cod_data_source_block           5b
_cod_original_cell_volume        2196.9(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4131188
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.119
_shelx_estimated_absorpt_t_max   0.177
_shelx_res_checksum              19799
_shelx_hkl_checksum              74936