Carenium-Calkyl Bond Making and Breaking: Key Process in the Platinum-Mediated Caryl-Calkyl Bond Formation. Analogies to Organic Electrophilic Aromatic Substitution
Martin Albrecht; Anthony L. Spek; Gerard van Koten; Journal of the American Chemical Society 123 (2001) 7233–7246; doi:10.1021/ja003685b

data_4115623
_publ_contact_author_address
;   Bijvoet Center for Biomolecular Research
    Department of Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email       a.l.spek@chem.uu.nl
_publ_contact_author_fax         '+31 30 2533940'
_publ_contact_author_name        '   Prof. Dr. A.L. Spek'
_publ_contact_author_phone       '+31 30 2532538'
_publ_section_title
;
 Carenium-Calkyl Bond Making and Breaking: Key Process in the
 Platinum-Mediated Caryl-Calkyl Bond Formation. Analogies to Organic
 Electrophilic Aromatic Substitution
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7233
_journal_page_last               7246
_journal_paper_doi               10.1021/ja003685b
_journal_volume                  123
_journal_year                    2001
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H28 Br N2 O Pt, C F3 O3 S'
_chemical_formula_sum            'C21 H28 Br F3 N2 O4 Pt S'
_chemical_formula_weight         736.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 115.263(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0016(16)
_cell_length_b                   17.7331(10)
_cell_length_c                   15.008(2)
_cell_measurement_temperature    150
_cell_volume                     2888.6(6)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  CAD4-T
_diffrn_measurement_method       Omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7108
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    6.358
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   PLATON/DELABS
_exptl_crystal_colour            'red        '
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'block      '
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         6579
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                5235
_reflns_number_total             6579
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja003685b_1.cif
_cod_data_source_block           s2278a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4115623