4-[2-(4-Methoxyphenyl)ethenyl]-<i>N</i>-methylpyridinium tetraphenylborate
Li, Shu-Jin; Zhang, De-Chun; Huang, Zhong-Lin; Zhang, Yan-Qiu; Yu, Kai-Bei; Acta Crystallographica Section C 56 (2000) 1122–1123; doi:10.1107/S0108270100007538

data_2011302
_publ_section_title
;
 4-[2-(4-Methoxyphenyl)ethenyl]-<i>N</i>-methylpyridinium
 tetraphenylborate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1122
_journal_page_last               1123
_journal_paper_doi               10.1107/S0108270100007538
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C15 H16 N O + , C24 H20 B -'
_chemical_formula_sum            'C39 H36 B N O'
_chemical_formula_weight         545.50
_chemical_melting_point          509.5(5)
_chemical_name_common
;
N-methyl-4'-methoxy-4-stilbazolium tetraphenylborate
;
_chemical_name_systematic
;
4-[2-(4-methoxyphenyl)ethenyl]-N-methylpyridinum tetraphenylborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.029(2)
_cell_length_b                   10.819(2)
_cell_length_c                   21.660(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.23
_cell_measurement_theta_min      3.81
_cell_volume                     3014.3(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .010
_diffrn_reflns_av_sigmaI/netI    .040
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6502
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        2.74
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .070
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'XSCANS (Siemens, 1994)'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_description       granular
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .56
_exptl_crystal_size_min          .52
_refine_diff_density_max         .13
_refine_diff_density_min         -.11
_refine_ls_extinction_coef       .0103(7)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   .868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .868
_refine_ls_R_factor_all          .070
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.047P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .088
_reflns_number_gt                3204
_reflns_number_total             5318
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1127.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '509-510' was changed to '509.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '509-510' was changed to '509.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011302
_cod_database_fobs_code          2011302