4-[Bis(4-fluorophenyl)methyl]piperazin-1-ium bis(trichloroacetate) 0.4-hydrate
Dayananda, A. S.; Yathirajan, H. S.; Flörke, Ulrich; Acta Crystallographica Section E 68 (2012) o968–; doi:10.1107/S1600536812009282

data_2234482
_publ_section_title
;
 4-[Bis(4-fluorophenyl)methyl]piperazin-1-ium bis(trichloroacetate)
 0.4-hydrate
;
_journal_coeditor_code           ZJ2061
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o968
_journal_paper_doi               10.1107/S1600536812009282
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H20 F2 N2 2+ , 2C2 Cl3 O2 - , 0.4 H2 O'
_chemical_formula_moiety
'C17 H20 F2 N2 2+ , 2(C2 Cl3 O2)- , 0.4(H2 O)'
_chemical_formula_sum            'C21 H20.8 Cl6 F2 N2 O4.4'
_chemical_formula_weight         622.30
_chemical_name_systematic
;
4-[Bis(4-fluorophenyl)methyl]piperazin-1-ium bis(trichloroacetate) 0.4-hydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.723(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8101(7)
_cell_length_b                   33.555(3)
_cell_length_c                   9.4453(7)
_cell_measurement_reflns_used    6364
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.36
_cell_volume                     2644.5(4)
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25025
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.8561
_exptl_absorpt_correction_T_min  0.7537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6309
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0376P)^2^+1.2380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                5475
_reflns_number_total             6309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zj2061.cif
_cod_data_source_block           I
_cod_original_cell_volume        2644.5(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C21 H20.80 Cl6 F2 N2 O4.40'
_cod_database_code               2234482
_cod_database_fobs_code          2234482