2-{4-[4-(Dimethylamino)phenyl]-1,3-butadienyl}-1-ethylpyridinium perchlorate
Jerry P. Jasinski; John M. Jasinski; Daniel J. Crosby; Acta Crystallographica Section E 58 (2002) o1283–o1284; doi:10.1107/S1600536802019013

data_2201617
_publ_section_title
;
 2-{4-[4-(Dimethylamino)phenyl]-1,3-butadienyl}-1-ethylpyridinium
 perchlorate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1283
_journal_page_last               o1284
_journal_paper_doi               10.1107/S1600536802019013
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C19 H23 N2 1+, Cl O4 1-'
_chemical_formula_moiety         'C19 H23 N2 1+, Cl O4 1-'
_chemical_formula_sum            'C19 H23 Cl N2 O4'
_chemical_formula_weight         378.84
_chemical_name_common            'LDS 698'
_chemical_name_systematic
;
2-{4-[4-(Dimethylamino)phenyl]-1,3-butadienyl}-1-ethylpyridinium
perchlorate
;
_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           SHELX97
_cell_angle_alpha                90.003(18)
_cell_angle_beta                 106.098(15)
_cell_angle_gamma                102.960(14)
_cell_formula_units_Z            2
_cell_length_a                   7.8213(14)
_cell_length_b                   11.1055(13)
_cell_length_c                   11.494(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      9.36
_cell_measurement_theta_min      6.09
_cell_volume                     932.7(3)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1998)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1998)
;
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.1047
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4516
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0.49
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.9551
_exptl_absorpt_correction_T_min  0.8930
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.229
_refine_ls_extinction_coef       0.030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4297
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0668P)^2^+0.0636P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                1835
_reflns_number_total             4297
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6113.cif
_cod_data_source_block           I
_cod_original_cell_volume        932.8(3)
_cod_database_code               2201617
_cod_database_fobs_code          2201617