4-[Bis(4-fluorophenyl)methyl]-1-[(2<i>E</i>)-3-phenylprop-2-en-1-yl]piperazin-1-ium 3-carboxypropanoate
Kavitha, Channappa N.; Yathirajan, Hemmige S.; Narayana, Badiadka; Gerber, Thomas; van Brecht, Benjamin; Betz, Richard; Acta Crystallographica Section E 69 (2013) o260–o261; doi:10.1107/S1600536813000706

data_2237312
_publ_section_title
;
 4-[Bis(4-fluorophenyl)methyl]-1-[(2<i>E</i>)-3-phenylprop-2-en-1-yl]piperazin-1-ium
 3-carboxypropanoate
;
_journal_coeditor_code           GK2534
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o260
_journal_page_last               o261
_journal_paper_doi               10.1107/S1600536813000706
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C26 H27 F2 N2 +, C4 H5 O4 -'
_chemical_formula_moiety         'C26 H27 F2 N2 +, C4 H5 O4 -'
_chemical_formula_sum            'C30 H32 F2 N2 O4'
_chemical_formula_weight         522.58
_chemical_melting_point_gt       383
_chemical_melting_point_lt       378
_chemical_name_common            'Flunarizinium succinate'
_chemical_name_systematic
;
4-[Bis(4-fluorophenyl)methyl]-1-[(2<i>E</i>)-3-phenylprop-2-en-1-
yl]piperazin-1-ium 3-carboxypropanoate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.6780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7824(2)
_cell_length_b                   10.6270(2)
_cell_length_c                   11.2364(2)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      2.64
_cell_volume                     1286.97(4)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16870
_diffrn_reflns_theta_full        29.64
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         3619
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0532P)^2^+0.1548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                3524
_reflns_number_total             3619
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2534.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' P -2yc'
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2237312
_cod_database_fobs_code          2237312