Bis(2-methyl-1<i>H</i>-benzimidazol-3-ium) naphthalene-1,5-disulfonate
Wei, Shuai-Shuai; Jin, Shou-Wen; Dong, Qiong; Cao, Xin-Chao; Yu, Ze-Yun; Acta Crystallographica Section E 68 (2012) o2964–; doi:10.1107/S1600536812039396

data_2236455
_publ_section_title
;
 Bis(2-methyl-1<i>H</i>-benzimidazol-3-ium) naphthalene-1,5-disulfonate
;
_journal_coeditor_code           LH5531
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2964
_journal_paper_doi               10.1107/S1600536812039396
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2C8 H9 N2 + , C10 H6 O6 S2 2-'
_chemical_formula_moiety         '2(C8 H9 N2), C10 H6 O6 S2'
_chemical_formula_sum            'C26 H24 N4 O6 S2'
_chemical_formula_weight         552.61
_chemical_name_systematic
;
Bis(2-methyl-1<i>H</i>-benzimidazol-3-ium) naphthalene-1,5-disulfonate
;
_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           SHELXL97
_cell_angle_alpha                105.7890(10)
_cell_angle_beta                 103.3030(10)
_cell_angle_gamma                106.497(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0360(7)
_cell_length_b                   9.3969(8)
_cell_length_c                   9.5101(9)
_cell_measurement_reflns_used    1471
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.022
_cell_measurement_theta_min      2.361
_cell_volume                     624.75(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3137
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.372
_refine_ls_extinction_coef       0.043(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0583P)^2^+0.1477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                1694
_reflns_number_total             2169
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5531.cif
_cod_data_source_block           I
_cod_database_code               2236455
_cod_database_fobs_code          2236455