Triphenylmethyl tris(p-methoxyphenyl)phosphonium cation: a structurally characterized phosphonium analog of hexaphenylethane
Fang, Xinggao; Scott, Brian L.; John, Kevin D.; Kubas, Gregory J.; Watkin, John G.; New Journal of Chemistry 24 (2000) 831–; doi:10.1039/b003233f

data_7051315
_publ_section_title
;
 Triphenylmethyl tris(p-methoxyphenyl)phosphonium cation: a
 structurally characterized phosphonium analog of hexaphenylethane
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              831
_journal_paper_doi               10.1039/b003233f
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C72 H48 B F24 O3 P'
_chemical_formula_weight         1458.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.553(1)
_cell_angle_beta                 104.959(1)
_cell_angle_gamma                97.734(1)
_cell_formula_units_Z            2
_cell_length_a                   14.2714(8)
_cell_length_b                   15.7335(9)
_cell_length_c                   17.2879(9)
_cell_measurement_temperature    203(2)
_cell_volume                     3311.7(3)
_computing_cell_refinement       'SAINT 4.05  (Bruker, 1996)'
_computing_data_collection       'SMART 4.210 (Bruker, 1996)'
_computing_data_reduction        'SAINT 4.05  (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL NT 5.10 (Bruker, 1997)'
_computing_publication_material  'SHELXTL NT 5.10 (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device_type  'Bruker P4/CCD'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12747
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.540
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         8914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.540
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0640
_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^)+(0.0715P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                6928
_reflns_number_total             8914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003233f.txt
_cod_data_source_block           ccd287
_cod_database_code               7051315