Cinnarizinium dipicrate
Jasinski, Jerry P.; Butcher, Ray J.; Siddegowda, M. S.; Yathirajan, H. S.; Chidan Kumar, C. S.; Acta Crystallographica Section E 67 (2011) o500–o501; doi:10.1107/S1600536811002674

data_2229010
_publ_section_title
;
 Cinnarizinium dipicrate
;
_journal_coeditor_code           CV5030
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o500
_journal_page_last               o501
_journal_paper_doi               10.1107/S1600536811002674
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H30 N2 2+, 2C6 H2 N3 O7 -'
_chemical_formula_moiety         'C26 H30 N2 2+, 2(C6 H2 N3 O7 -)'
_chemical_formula_sum            'C38 H34 N8 O14'
_chemical_formula_weight         826.73
_chemical_name_common
;
Cinnarizinium dipicrate
;
_chemical_name_systematic
;
1-diphenylmethyl-4-[(2<i>E</i>)-3-phenylprop-2-en-1-yl]piperazine-1,4-diium
bis(2,4,6-trinitrophenolate)
;
_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                 95.9170(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1987(2)
_cell_length_b                   10.09130(17)
_cell_length_c                   25.0724(3)
_cell_measurement_reflns_used    7661
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      73.2943
_cell_measurement_theta_min      4.8203
_cell_volume                     3824.98(9)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            14786
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.45
_diffrn_reflns_theta_min         4.82
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.483
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         7319
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1960P)^2^+2.2706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2707
_refine_ls_wR_factor_ref         0.2891
_reflns_number_gt                5784
_reflns_number_total             7319
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5030.cif
_cod_data_source_block           I
_cod_original_cell_volume        3824.98(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229010
_cod_database_fobs_code          2229010