2,4,6-Tris(4-fluorophenyl)-2-(1-pyridyl)-boroxine
Wayne H. Pearson; Shirley Lin; Peter M. Iovine; Acta Crystallographica Section E 64 (2008) o235–o235; doi:10.1107/S1600536807064367

data_2217181
_publ_section_title
;
 2,4,6-Tris(4-fluorophenyl)-2-(1-pyridyl)-boroxine
;
_journal_coeditor_code           LN2002
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o235
_journal_page_last               o235
_journal_paper_doi               10.1107/S1600536807064367
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C23 H17 B3 F3 N O3'
_chemical_formula_moiety         'C23 H17 B3 F3 N O3'
_chemical_formula_sum            'C23 H17 B3 F3 N O3'
_chemical_formula_weight         444.81
_chemical_name_systematic
;
2,4,6-Tris(4-fluorophenyl)-2-(1-pyridyl)boroxine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.337(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6333(5)
_cell_length_b                   14.0230(7)
_cell_length_c                   14.1181(7)
_cell_measurement_reflns_used    3658
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      65.77
_cell_measurement_theta_min      4.38
_cell_volume                     2173.21(18)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14062
_diffrn_reflns_theta_full        65.77
_diffrn_reflns_theta_max         65.77
_diffrn_reflns_theta_min         4.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.9250
_exptl_absorpt_correction_T_min  0.6270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      1.3370(10)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'regular parallelpiped'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0502P)^2^+0.2495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                2938
_reflns_number_total             3644
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln2002.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217181
_cod_database_fobs_code          2217181