4-{(<i>E</i>)-2-[4-(Diethylamino)phenyl]ethenyl}-1-methylpyridin-1-ium tetraphenylborate
Li, Dan-Dan; Li, Rui; Li, Sheng-Li; Acta Crystallographica Section E 68 (2012) o2694–; doi:10.1107/S1600536812034575

data_2236433
_publ_section_title
;
 4-{(<i>E</i>)-2-[4-(Diethylamino)phenyl]ethenyl}-1-methylpyridin-1-ium
 tetraphenylborate
;
_journal_coeditor_code           LH5509
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2694
_journal_paper_doi               10.1107/S1600536812034575
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H23 N2 +, C24 H20 B -'
_chemical_formula_moiety         'C18 H23 N2 +, C24 H20 B -'
_chemical_formula_sum            'C42 H43 B N2'
_chemical_formula_weight         586.59
_chemical_name_systematic
;
4-{(<i>E</i>)-2-[4-(Diethylamino)phenyl]ethenyl}-1-methylpyridin-1-ium
tetraphenylborate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.43(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.59(8)
_cell_length_b                   11.35(2)
_cell_length_c                   17.04(3)
_cell_measurement_reflns_used    4692
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.09
_cell_measurement_theta_min      2.17
_cell_volume                     7315(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24610
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.9820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SABADS; Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.181
_refine_ls_extinction_coef       0.0026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0556
_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^)+(0.1058P)^2^+2.2113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                4032
_reflns_number_total             6411
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5509.cif
_cod_data_source_block           I
_cod_original_cell_volume        731E1(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236433