4-[2-(3,4-Dimethoxyphenyl)ethenyl]-1-methylpyridinium tetraphenylborate
De-Chun Zhang; Li-Qin Ge; Tian-Zhu Zhang; Yan-Qiu Zhang; Kai-Bei Yu; Acta Crystallographica Section C 55 (1999) 1938–1939; doi:10.1107/S0108270199009579

data_2009085
_publ_contact_author
;
 De-Chun Zhang
 Department of Chemistry
 Suzhou University
 Suzhou 215006
 People's Republic of China
;
_publ_section_title
;
 4-[2-(3,4-Dimethoxyphenyl)ethenyl]-1-methylpyridinium
 tetraphenylborate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1938
_journal_page_last               1939
_journal_paper_doi               10.1107/S0108270199009579
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C16 H18 N O2 + , B(C6H5)4 -'
_chemical_formula_sum            'C40 H38 B N O2'
_chemical_formula_weight         575.52
_chemical_melting_point          227.5(5)
_chemical_name_common
;
 N-methyl-3',4'-dimethoxy-4-stilbazolium tetraphenylborate
;
_chemical_name_systematic
;
 4-[2-(3,4-Dimethoxyphenyl)ethenyl]-1-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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.325(2)
_cell_length_b                   16.996(2)
_cell_length_c                   17.193(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      17.07
_cell_measurement_theta_min      2.68
_cell_volume                     3261.2(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994a)'
_computing_data_reduction        'SHELXTL (Siemens, 1994b)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      290(2)
_diffrn_measurement_device       '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     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4700
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        3.6
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown-yellow
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.09
_refine_ls_extinction_coef       0.0083(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.82
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4147
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.82
_refine_ls_restrained_S_obs      1.00
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.072
_refine_ls_wR_factor_ref         0.063
_reflns_number_gt                2362
_reflns_number_total             4147
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1469.cif
_cod_data_source_block           y601
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '227-228' was changed to '227.5(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 '227-228' was changed to '227.5(5)' -
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0334P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2009085
_cod_database_fobs_code          2009085