1-Diphenylmethyl-4-[3-(4-fluorobenzoyl)propyl]piperazine-1,4-diium dichloride monohydrate
Wang, Jing; Wang, Yongli; Yang, Caiqin; Acta Crystallographica Section E 67 (2011) o2719–; doi:10.1107/S1600536811037378

data_2232018
_publ_section_title
;
 1-Diphenylmethyl-4-[3-(4-fluorobenzoyl)propyl]piperazine-1,4-diium
 dichloride monohydrate
;
_journal_coeditor_code           PV2438
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2719
_journal_paper_doi               10.1107/S1600536811037378
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H31 F N2 O 2+, 2Cl -, H2 O'
_chemical_formula_moiety         'C27 H31 F N2 O 2+, 2(Cl -), H2 O'
_chemical_formula_sum            'C27 H33 Cl2 F N2 O2'
_chemical_formula_weight         507.45
_chemical_name_systematic
;
1-Diphenylmethyl-4-[3-(4-fluorobenzoyl)propyl]piperazine-1,4-diium dichloride
monohydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.773(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.2849(14)
_cell_length_b                   7.3369(3)
_cell_length_c                   19.5158(7)
_cell_measurement_reflns_used    6877
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      65.18
_cell_measurement_theta_min      4.62
_cell_volume                     5356.6(4)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19739
_diffrn_reflns_theta_full        24.92
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4566
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0742P)^2^+3.1528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                3644
_reflns_number_total             4566
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2438.cif
_cod_data_source_block           global
_cod_original_cell_volume        5356.6(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232018