<i>N</i>,<i>N</i>'-Bis(3-pyridiniomethyl)-4,4'-benzidinediium tetrachloride dihydrate
Yun-Qian Zhang; Xin Xiao; Sai-Feng Xue; Qian-Jiang Zhu; Zhu Tao; Acta Crystallographica Section E 63 (2007) o2625–o2626; doi:10.1107/S1600536807017795

data_2213525
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(3-pyridiniomethyl)-4,4'-benzidinediium
 tetrachloride dihydrate
;
_journal_coeditor_code           RZ2128
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2625
_journal_page_last               o2626
_journal_paper_doi               10.1107/S1600536807017795
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H26 N4 4+, 4Cl -, 2H2 O'
_chemical_formula_moiety         'C24 H26 N4 4+, 4(Cl -), 2(H2 O)'
_chemical_formula_sum            'C24 H30 Cl4 N4 O2'
_chemical_formula_weight         548.32
_chemical_name_systematic
;
N,N'-Bis(3-pyridiniomethyl)-4,4'-benzidinediium tetrachloride dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.838(3)
_cell_angle_beta                 78.558(3)
_cell_angle_gamma                70.586(3)
_cell_formula_units_Z            1
_cell_length_a                   8.9764(17)
_cell_length_b                   9.1437(18)
_cell_length_c                   9.5321(18)
_cell_measurement_reflns_used    2395
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.4
_cell_volume                     661.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX II 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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6382
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         2.39
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.9363
_exptl_absorpt_correction_T_min  0.9066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             286
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0602P)^2^+0.1961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                2254
_reflns_number_total             2395
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2128.cif
_cod_data_source_block           I
_cod_original_cell_volume        661.1(2)
_cod_database_code               2213525
_cod_database_fobs_code          2213525