4-[Bis(4-fluorophenyl)methyl]piperazin-1-ium 2-hydroxybenzoate 2-hydroxybenzoic acid monosolvate
Dayananda, A. S.; Yathirajan, H. S.; Flörke, Ulrich; Acta Crystallographica Section E 68 (2012) o1180–; doi:10.1107/S1600536812012329

data_2234130
_publ_section_title
;
 4-[Bis(4-fluorophenyl)methyl]piperazin-1-ium 2-hydroxybenzoate
 2-hydroxybenzoic acid monosolvate
;
_journal_coeditor_code           BT5853
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1180
_journal_paper_doi               10.1107/S1600536812012329
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H19 F2 N2 +, C7 H5 O3 -, C7 H6 O3'
_chemical_formula_moiety         'C17 H19 F2 N2 +, C7 H5 O3 -, C7 H6 O3'
_chemical_formula_sum            'C31 H30 F2 N2 O6'
_chemical_formula_weight         564.57
_chemical_name_systematic
;
4-[Bis(4-fluorophenyl)methyl]piperazin-1-ium 2-hydroxybenzoate
2-hydroxybenzoic acid monosolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.447(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.157(4)
_cell_length_b                   10.3007(14)
_cell_length_c                   20.105(3)
_cell_measurement_reflns_used    3289
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      21.41
_cell_measurement_theta_min      2.22
_cell_volume                     5662.6(13)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26180
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.9618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0737P)^2^+5.3951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                4481
_reflns_number_total             6761
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bt5853.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2234130
_cod_database_fobs_code          2234130