Frustrated Lewis pair-like splitting of aromatic C‒H bonds and abstraction of halogen atoms by a cationic [(FPNP)Pt]+ species
DeMott, Jessica C.; Bhuvanesh, Nattamai; Ozerov, Oleg V.; Chemical Science 4 (2013) 642–; doi:10.1039/c2sc21385k

data_1514379
_publ_section_title
;
 Frustrated Lewis pair-like splitting of aromatic C--H bonds and
 abstraction of halogen atoms by a cationic [(FPNP)Pt]+ species
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              642
_journal_paper_doi               10.1039/c2sc21385k
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C30 H39 F3 N P2 Pt, C24 B F20'
_chemical_formula_sum            'C54 H39 B F23 N P2 Pt'
_chemical_formula_weight         1406.69
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.955(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.495(2)
_cell_length_b                   18.673(3)
_cell_length_c                   22.444(2)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.45
_cell_volume                     5256.7(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50445
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    2.852
_exptl_absorpt_correction_T_max  0.8475
_exptl_absorpt_correction_T_min  0.5993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.437
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         11953
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0300P)^2^+5.5465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                10152
_reflns_number_total             11953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21385k.txt
_cod_data_source_block           oz288
_cod_original_cell_volume        5256.7(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1514379