4-[2-(4-Cyanophenyl)ethenyl]-<i>N</i>-methylpyridinium tetraphenylborate
Dan Jin; De-Chun Zhang; Acta Crystallographica Section C 61 (2005) o657–o659; doi:10.1107/S010827010503060X

data_2015184
_publ_section_title
;
 4-[2-(4-Cyanophenyl)ethenyl]-<i>N</i>-methylpyridinium
 tetraphenylborate
;
_journal_coeditor_code           SF1010
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o657
_journal_page_last               o659
_journal_paper_doi               10.1107/S010827010503060X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C15 H13 N2 + , C24 H20 B -'
_chemical_formula_moiety         'C15 H13 N2 + , C24 H20 B -'
_chemical_formula_sum            'C39 H33 B N2'
_chemical_formula_weight         540.48
_chemical_name_systematic
;
4-[2-(4-Cyanophenyl)ethenyl]-N-methylpyridinium tetraphenylborate
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.543(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.930(3)
_cell_length_b                   10.7694(18)
_cell_length_c                   17.665(3)
_cell_measurement_reflns_used    5327
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     2995.8(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2000)'
_computing_molecular_graphics    'Please provide details'
_computing_publication_material  'Please provide details'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14471
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_correction_T_min  0.9664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         2726
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0568P)^2^+0.9638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                2355
_reflns_number_total             2726
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf1010.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2015184
_cod_database_fobs_code          2015184