1-[Bis(4-fluorophenyl)methyl]-4-[(2<i>Z</i>)-3-phenylprop-2-en-1-yl]piperazine-1,4-diium dichloride hemihydrate
Shivaprakash, S.; Chandrasekara Reddy, G.; Jasinski, Jerry P.; Acta Crystallographica Section E 70 (2014) o694–o695; doi:10.1107/S1600536814011064

data_2239578
_publ_section_title
;
 1-[Bis(4-fluorophenyl)methyl]-4-[(2<i>Z</i>)-3-phenylprop-2-en-1-yl]piperazine-1,4-diium
 dichloride hemihydrate
;
_journal_coeditor_code           SJ5400
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o694
_journal_page_last               o695
_journal_paper_doi               10.1107/S1600536814011064
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C26 H28 F2 N2 2+, 2Cl - , 0.5(H2 O)'
_chemical_formula_moiety         'C26 H28 F2 N2 2+, 2(Cl -), 0.5(H2 O)'
_chemical_formula_sum            'C26 H29 Cl2 F2 N2 O0.5'
_chemical_formula_weight         486.41
_chemical_name_common
'1-[Bis(4-fluorophenyl)methyl]-4-[(2<i>Z</i>)-3-phenylprop-2-en-1-yl]piperazine-1,4-diium dichloride monohydrate'
_chemical_name_systematic
'1-[Bis(4-fluorophenyl)methyl]-4-[(2<i>Z</i>)-3-phenylprop-2-en-1-yl]piperazine-1,4-diium dichloride hemihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 104.601(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2973(6)
_cell_length_b                   7.02041(14)
_cell_length_c                   20.1554(6)
_cell_measurement_reflns_used    7981
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.3930
_cell_measurement_theta_min      3.4770
_cell_volume                     2505.44(13)
_computing_cell_refinement       'CrysAlisPro (Agilent, 2012)'
_computing_data_collection       'CrysAlisPro (Agilent, 2012)'
_computing_data_reduction        'CrysAlisRed (Agilent, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'Olex2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007; Palatinus & van der Lee,
2008;
Palatinus <i>et al.</i>, 2012)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Agilent Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.829
_diffrn_reflns_theta_min         3.084
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro and CrysAlisRed; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         8607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+1.0043P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                6582
_reflns_number_total             8607
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5400sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-04-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C26 H28 F2 N2 2+), 4(Cl -), H2 O'
_cod_original_formula_sum        'C52 H58 Cl4 F4 N4 O'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     972.82
_cod_database_code               2239578
_cod_database_fobs_code          2239578