2,2'-[3,3'-Dimethylbiphenyl-4,4'-diylbis(iminomethylene)]dipyridinium dichloride tetrahydrate
Ming-Qiang Wu; Yun-Qian Zhang; Xin Xiao; Sai-Feng Xue; Zhu Tao; Acta Crystallographica Section E 63 (2007) o1846–o1847; doi:10.1107/S1600536807011774

data_2213061
_publ_section_title
;
 2,2'-[3,3'-Dimethylbiphenyl-4,4'-diylbis(iminomethylene)]dipyridinium
 dichloride tetrahydrate
;
_journal_coeditor_code           XU2204
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1846
_journal_page_last               o1847
_journal_paper_doi               10.1107/S1600536807011774
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H28 N4 2+, 2Cl -, 4H2 O'
_chemical_formula_moiety         'C26 H28 N4 2+, 2(Cl -), 4(H2 O)'
_chemical_formula_sum            'C26 H36 Cl2 N4 O4'
_chemical_formula_weight         539.49
_chemical_name_systematic
;
2,2'-[3,3'-Dimethylbiphenyl-4,4'-diylbis(iminomethylene)]dipyridinium
dichloride tetrahydrate
;
_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                 99.087(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9526(18)
_cell_length_b                   13.5920(14)
_cell_length_c                   12.3297(18)
_cell_measurement_reflns_used    3113
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.9
_cell_volume                     2805.4(6)
_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      294(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker 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  0.034
_diffrn_reflns_av_sigmaI/netI    0.022
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14917
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         1.9
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.041
_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^)+(0.0634P)^2^+1.0651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.113
_refine_ls_wR_factor_ref         0.120
_reflns_number_gt                2011
_reflns_number_total             2515
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2204.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213061
_cod_database_fobs_code          2213061