Cinnarizinium picrate
Song, Yanxi; Chidan Kumar, C. S.; Nethravathi, G. B.; Naveen, S.; Li, Hongqi; Acta Crystallographica Section E 68 (2012) o1747–; doi:10.1107/S1600536812020764

data_2235261
_publ_section_title
;
 Cinnarizinium picrate
;
_journal_coeditor_code           TK5091
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1747
_journal_paper_doi               10.1107/S1600536812020764
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H29 N2 +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C26 H29 N2 +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C32 H31 N5 O7'
_chemical_formula_weight         597.62
_chemical_melting_point_gt       465
_chemical_melting_point_lt       463
_chemical_name_common            'Cinnarizinium picrate'
_chemical_name_systematic
;
Cinnarizinium picrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.114(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5906(19)
_cell_length_b                   12.7720(17)
_cell_length_c                   16.441(2)
_cell_measurement_reflns_used    2307
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.04
_cell_measurement_theta_min      2.32
_cell_volume                     2983.9(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15196
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_correction_T_min  0.9849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0606P)^2^+0.4273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                3181
_reflns_number_total             5262
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5091.cif
_cod_data_source_block           I
_cod_original_cell_volume        2984.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235261
_cod_database_fobs_code          2235261