Crystal structure of triphenylphosphoniummethylenetrifluoroborate
Bateman, Christopher M.; Zakharov, Lev N.; Abbey, Eric R.; Acta Crystallographica Section E 73 (2017) 1140–1142; doi:10.1107/S2056989017009884

data_2242176
_publ_section_title
;
 Crystal structure of triphenylphosphoniummethylenetrifluoroborate
;
_journal_coeditor_code           LH5846
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1140
_journal_page_last               1142
_journal_paper_doi               10.1107/S2056989017009884
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C19 H17 B F3 P'
_chemical_formula_moiety         'C19 H17 B F3 P'
_chemical_formula_sum            'C19 H17 B F3 P'
_chemical_formula_weight         344.10
_chemical_name_systematic
;
Triphenylphosphoniummethylenetrifluoroborate
;
_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   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                64.609(6)
_cell_angle_beta                 87.539(7)
_cell_angle_gamma                86.660(7)
_cell_formula_units_Z            2
_cell_length_a                   9.514(2)
_cell_length_b                   9.870(3)
_cell_length_c                   9.883(3)
_cell_measurement_reflns_used    2126
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.89
_cell_measurement_theta_min      2.29
_cell_volume                     836.8(4)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11811
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.145
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0458P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                2090
_reflns_number_total             2953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5846sup1.cif
_cod_data_source_block           I
_cod_database_code               2242176
_cod_database_fobs_code          2242176
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.998
_shelx_hkl_checksum              75177
_shelx_res_checksum              81726
_shelxl_version_number           .2013