Reductive Elimination from Cyclometalated Platinum(IV) Complexes To Form Csp2‒Csp3Bonds and Subsequent Competition between Csp2‒H and Csp3‒H Bond Activation
Crespo, Margarita; Anderson, Craig M.; Kfoury, Nicole; Font-Bardia, Mercè; Calvet, Teresa; Organometallics 31 (2012) 4401–; doi:10.1021/om300303a

data_4078537
_publ_section_title
;
 Reductive Elimination from Cyclometalated Platinum(IV) Complexes To Form
 Csp2--Csp3Bonds and Subsequent Competition between Csp2--H and Csp3--H
 Bond Activation
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              4401
_journal_paper_doi               10.1021/om300303a
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C33 H28 Br Cl N P Pt'
_chemical_formula_sum            'C33 H28 Br Cl N P Pt'
_chemical_formula_weight         779.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.75(3)
_cell_angle_beta                 71.34(2)
_cell_angle_gamma                69.91(3)
_cell_formula_units_Z            2
_cell_length_a                   9.563(4)
_cell_length_b                   11.930(5)
_cell_length_c                   14.317(4)
_cell_measurement_reflns_used    1761
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     1446.7(10)
_computing_cell_refinement       'AUTOMAR (Claudio Klein, 2007)'
_computing_data_collection       'MARXDS (Claudio Klein, 2005)'
_computing_data_reduction        'MARSCALE (Claudio Klein, 2007)'
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.720
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13319
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.32
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    6.401
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.051
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.0068(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0551P)^2^+5.1141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                6125
_reflns_number_total             7430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300303a_si_002.cif
_cod_data_source_block           mcqm26a
_cod_original_cell_volume        1446.7(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078537