"π-Hole-π" Interaction Promoted Photocatalytic Hydrodefluorination via Inner-Sphere Electron Transfer.
Lu, Jingzhi; Khetrapal, Navneet S.; Johnson, Jacob A.; Zeng, Xiao Cheng; Zhang, Jian; Journal of the American Chemical Society 138 (2016) 15805–15808; doi:10.1021/jacs.6b08620

data_4131000
_publ_section_title
;
 &quot;\p-Hole-\p&quot; Interaction Promoted Photocatalytic
 Hydrodefluorination via Inner-Sphere Electron Transfer.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15805
_journal_page_last               15808
_journal_paper_doi               10.1021/jacs.6b08620
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C52 H42 F12'
_chemical_formula_weight         894.86
_chemical_name_common            Py3:HFB
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                98.279(3)
_cell_angle_beta                 91.547(3)
_cell_angle_gamma                103.011(3)
_cell_formula_units_Z            1
_cell_length_a                   6.6791(6)
_cell_length_b                   11.7780(12)
_cell_length_c                   14.4954(15)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.126
_cell_measurement_theta_min      5.646
_cell_volume                     1097.36(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24749
_diffrn_reflns_theta_full        16.21
_diffrn_reflns_theta_max         16.21
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.068
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.378
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5270
_refine_ls_number_restraints     345
_refine_ls_restrained_S_all      1.334
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2848
_refine_ls_wR_factor_ref         0.3028
_reflns_number_gt                4535
_reflns_number_total             5270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b08620_si_002.cif
_cod_data_source_block           Py3:HFB
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4131000