Cinnarizinium bis(<i>p</i>-toluenesulfonate) dihydrate
Kavitha, C. N.; Butcher, Ray J.; Jasinski, Jerry P.; Yathirajan, H. S.; Dayananda, A. S.; Acta Crystallographica Section E 69 (2013) o485–o486; doi:10.1107/S1600536813003991

data_2237660
_publ_section_title
;
 Cinnarizinium bis(<i>p</i>-toluenesulfonate) dihydrate
;
_journal_coeditor_code           LH5578
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o485
_journal_page_last               o486
_journal_paper_doi               10.1107/S1600536813003991
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C26 H30 N2 2+, 2C7 H7 O3 S -, 2H2 O'
_chemical_formula_moiety         'C26 H30 N2 2+, 2(C7 H7 O3 S -), 2(H2 O)'
_chemical_formula_sum            'C40 H48 N2 O8 S2'
_chemical_formula_weight         748.92
_chemical_name_common
;
Cinnarizinium bis(<i>p</i>-toluenesulfonate) dihydrate
;
_chemical_name_systematic
;
1-Benzhydryl-4-cinnamylpiperazine-1,4-diium bis(<i>p</i>-toluenesulfonate)
dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.414(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0845(2)
_cell_length_b                   14.6026(3)
_cell_length_c                   25.8591(6)
_cell_measurement_reflns_used    7892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.4882
_cell_measurement_theta_min      3.0237
_cell_volume                     3801.25(14)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_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      100(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14591
_diffrn_reflns_theta_full        75.67
_diffrn_reflns_theta_max         75.67
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+2.4545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                7051
_reflns_number_total             7666
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5578.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237660
_cod_database_fobs_code          2237660