C-f bond activation by transient phosphenium dications.
Đorđević, Nemanja; Tay, Madelyn Qin Yi; Muthaiah, Senthilkumar; Ganguly, Rakesh; Dimić, Dušan; Vidović, Dragoslav; Inorganic chemistry 54 (2015) 4180–4182; doi:10.1021/ic5031125

data_4342780
_publ_section_title
;
 C-f bond activation by transient phosphenium dications.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4180
_journal_page_last               4182
_journal_paper_doi               10.1021/ic5031125
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         2(C32H12BF24),C46H44P4,0.5(C6H4F2),0.5(C6H14)
_chemical_formula_sum            'C116 H77 B2 F49 P4'
_chemical_formula_weight         2547.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                84.742(2)
_cell_angle_beta                 81.149(2)
_cell_angle_gamma                80.723(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4628(7)
_cell_length_b                   17.6007(10)
_cell_length_c                   24.4781(15)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.30
_cell_volume                     5642.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103.(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            83659
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.931
_refine_diff_density_min         -1.618
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1770
_refine_ls_number_reflns         21997
_refine_ls_number_restraints     945
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0834
_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^)+(0.1506P)^2^+0.1295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2257
_refine_ls_wR_factor_ref         0.2662
_reflns_number_gt                12818
_reflns_number_total             21997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5031125_si_001.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 4342779--4342781.cif.'
_cod_database_code               4342780
_shelx_res_checksum              93211
_shelx_hkl_checksum              58758