[1,4-Phenylenebis(methylene)]bis(triphenylphosphonium) bis(tetrafluoroborate)
Ibrahim, Hamisu; Koorbanally, Neil; Ramjugernath, Deresh; Bala, Muhammad D.; Nyamori, Vincent O.; Acta Crystallographica Section E 67 (2011) o3391–; doi:10.1107/S1600536811048975

data_2233033
_publ_section_title
;
 [1,4-Phenylenebis(methylene)]bis(triphenylphosphonium)
 bis(tetrafluoroborate)
;
_journal_coeditor_code           YK2028
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3391
_journal_paper_doi               10.1107/S1600536811048975
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C44 H38 P2 2+, 2B F4 -'
_chemical_formula_moiety         'C44 H38 P2 2+, 2(B F4 -)'
_chemical_formula_sum            'C44 H38 B2 F8 P2'
_chemical_formula_weight         802.30
_chemical_name_systematic
;
[1,4-Phenylenebis(methylene)]bis(triphenylphosphonium) bis(tetrafluoroborate)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 123.8980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.8874(5)
_cell_length_b                   14.4610(3)
_cell_length_c                   15.2818(3)
_cell_measurement_reflns_used    5943
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.01
_cell_measurement_theta_min      2.70
_cell_volume                     4014.78(15)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25162
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         4853
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                3786
_reflns_number_total             4853
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yk2028.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2233033
_cod_database_fobs_code          2233033