1-[4-(3-{[5-(4-Chlorophenyl)furan-2-yl]methylideneamino}-2,5-dioxoimidazolidin-1-yl)butyl]-4-methylpiperazine-1,4-diium dichloride hemihydrate
Liang, Yan-Shu; Mu, Shuai; Liu, Ying; Liu, Deng-Ke; Acta Crystallographica Section E 67 (2011) o320–; doi:10.1107/S1600536811000560

data_2229132
_publ_section_title
;
 1-[4-(3-{[5-(4-Chlorophenyl)furan-2-yl]methylideneamino}-2,5-dioxoimidazolidin-1-yl)butyl]-4-methylpiperazine-1,4-diium
 dichloride hemihydrate
;
_journal_coeditor_code           KP2297
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o320
_journal_paper_doi               10.1107/S1600536811000560
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H30 Cl N5 O3 2+, 2Cl -, 0.5 H2 O'
_chemical_formula_moiety         'C23 H30 Cl N5 O3 2+, 2(Cl -), 0.5 (H2 O)'
_chemical_formula_sum            'C23 H31 Cl3 N5 O3.5'
_chemical_formula_weight         539.88
_chemical_name_systematic
;
1-[4-(3-{[5-(4-Chlorophenyl)furan-2-yl]methylideneamino}-2,5-
dioxoimidazolidin-1-yl)butyl]-4-methylpiperazine-1,4-diium
dichloride hemihydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.402(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   59.563(12)
_cell_length_b                   6.8793(14)
_cell_length_c                   12.831(2)
_cell_measurement_reflns_used    2226
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.74
_cell_volume                     5242.0(17)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12667
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.724994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+5.8309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                2498
_reflns_number_total             4629
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2297.cif
_cod_data_source_block           I
_cod_original_cell_volume        5241.9(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C23 H31 Cl3 N5 O3.50'
_cod_database_code               2229132
_cod_database_fobs_code          2229132