2,2'-(Butane-1,4-diyl)dibenzimidazolium dichloride dihydrate
Liliana Dobrzańska; Gareth O. Lloyd; Acta Crystallographica Section E 62 (2006) o1205–o1207; doi:10.1107/S1600536806007045

data_2208611
_publ_section_title
;
 2,2'-(Butane-1,4-diyl)dibenzimidazolium dichloride dihydrate
;
_journal_coeditor_code           HG2013
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1205
_journal_page_last               o1207
_journal_paper_doi               10.1107/S1600536806007045
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H20 N4 2+, 2Cl -, 2H2 O'
_chemical_formula_moiety         'C18 H20 N4 2+, 2Cl -, 2H2 O'
_chemical_formula_sum            'C18 H24 Cl2 N4 O2'
_chemical_formula_weight         399.31
_chemical_name_systematic
;
2,2'-(Butane-1,4-diyl)dibenzimidazolium dichloride 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                69.3420(10)
_cell_angle_beta                 79.1710(10)
_cell_angle_gamma                69.8860(10)
_cell_formula_units_Z            1
_cell_length_a                   6.9671(5)
_cell_length_b                   8.6567(7)
_cell_length_c                   8.8036(7)
_cell_measurement_reflns_used    1899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.772
_cell_measurement_theta_min      3.097
_cell_volume                     465.18(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
X-SEED (Barbour, 2001; Atwood & Barbour, 2003)
;
_computing_publication_material
;
X-SEED
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_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            5344
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             210
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0388P)^2^+0.1613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                1939
_reflns_number_total             2129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2013.cif
_cod_data_source_block           I
_cod_database_code               2208611