Ligand-Mediated C‒Br Oxidative Addition to Cycloplatinated(II) Complexes and Benzyl-Me C‒C Bond Reductive Elimination from a Cycloplatinated(IV) Complex
Bavi, Marzieh; Nabavizadeh, S. Masoud; Hosseini, Fatemeh Niroomand; Niknam, Fatemeh; Hamidizadeh, Peyman; Hoseini, S. Jafar; Raoof, Fatemeh; Abu-Omar, Mahdi M.; ACS Omega  (2020) –; doi:10.1021/acsomega.0c03573

data_4518194
_publ_section_title
;
 Ligand-Mediated C--Br Oxidative Addition to Cycloplatinated(II) Complexes
 and Benzyl-Me C--C Bond Reductive Elimination from a Cycloplatinated(IV)
 Complex
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.0c03573
_journal_year                    2020
_chemical_formula_sum            'C14 H14 Br2 N2 Pt S'
_chemical_formula_weight         597.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.3985(11)
_cell_length_b                   12.7810(15)
_cell_length_c                   25.714(3)
_cell_measurement_reflns_used    187
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.83
_cell_volume                     3088.8(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APex II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            13984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.440
_diffrn_reflns_theta_min         1.584
_exptl_absorpt_coefficient_mu    14.385
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.569
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.805
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0290P)^2^+33.1483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2476
_reflns_number_total             3501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c03573_si_002.cif
_cod_data_source_block           09062017_14_0m_a
_cod_database_code               4518194
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.222
_shelx_estimated_absorpt_t_max   0.327
_shelx_res_checksum              83476
_shelx_hkl_checksum              86905