Flunarizinium isonicotinate
Kavitha, Channappa N.; Kaur, Manpreet; Jasinski, Jerry P.; Yathirajan, H. S.; Acta Crystallographica Section E 70 (2014) o681–o682; doi:10.1107/S1600536814010423

data_2239563
_publ_section_title
;
 Flunarizinium isonicotinate
;
_journal_coeditor_code           LH5702
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o681
_journal_page_last               o682
_journal_paper_doi               10.1107/S1600536814010423
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C26 H27 F2 N2 +, C6 H4 N O2 -'
_chemical_formula_moiety         'C26 H27 F2 N2 +, C6 H4 N O2 -'
_chemical_formula_sum            'C32 H31 F2 N3 O2'
_chemical_formula_weight         527.60
_chemical_name_common
;
Flunarizinium isonicotinate
;
_chemical_name_systematic
'4-[Bis(4-fluorophenyl)methyl]-1-[(2<i>E</i>)-3-phenylprop-2-en-1-yl]piperazin-1-ium pyridine-4-carboxylate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.481(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0023(3)
_cell_length_b                   10.6435(3)
_cell_length_c                   11.3393(3)
_cell_measurement_reflns_used    4115
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.4800
_cell_measurement_theta_min      4.0040
_cell_volume                     1326.62(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics
'OLEX2 (Dolomanov <i>et al.</i>, 2009) and PLATON (Spek, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Agilent Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8232
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.309
_diffrn_reflns_theta_min         4.022
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.199
_refine_ls_abs_structure_details
;
Classical Flack method preferred over Parsons because s.u. lower.
857 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_coef       0.0050(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+0.0707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                3238
_reflns_number_total             3403
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5702sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1326.63(6)
_cod_database_code               2239563
_cod_database_fobs_code          2239563
_shelx_hkl_checksum              31611
_shelx_res_checksum              45072