1,1'-(1,4-Phenylenedimethylene)dipyridinium bis(tetraphenylborate)
Wu, Yang-Jie; Liu, Xiu-Cun; Du, Chen-Xia; Niu, Yin-Yun; Acta Crystallographica Section E 63 (2007) o3457–o3457; doi:10.1107/S1600536807032588

data_2214757
_publ_section_title
;
 1,1'-(1,4-Phenylenedimethylene)dipyridinium bis(tetraphenylborate)
;
_journal_coeditor_code           IS2181
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3457
_journal_page_last               o3457
_journal_paper_doi               10.1107/S1600536807032588
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H18 N2 2+, 2C24 H20 B -'
_chemical_formula_moiety         'C18 H18 N2 2+, 2(C24 H20 B -)'
_chemical_formula_sum            'C66 H58 B2 N2'
_chemical_formula_weight         900.76
_chemical_name_systematic
;
1,1'-(1,4-Phenylenedimethylene)dipyridinium bis(tetraphenylborate)
;
_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                97.224(2)
_cell_angle_beta                 92.143(2)
_cell_angle_gamma                111.530(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8194(8)
_cell_length_b                   10.3074(9)
_cell_length_c                   13.3980(12)
_cell_measurement_reflns_used    1607
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      1.54
_cell_volume                     1246.28(19)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9445
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0666P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                3179
_reflns_number_total             4794
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2181.cif
_cod_data_source_block           I
_cod_database_code               2214757
_cod_database_fobs_code          2214757