Bis(1<i>H</i>-imidazol-3-ium) naphthalene-1,5-disulfonate
Wei, Bin; Acta Crystallographica Section E 68 (2012) o1529–; doi:10.1107/S1600536812016972

data_2234506
_publ_section_title
;
 Bis(1<i>H</i>-imidazol-3-ium) naphthalene-1,5-disulfonate
;
_journal_coeditor_code           BH2419
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1529
_journal_paper_doi               10.1107/S1600536812016972
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2C3 H5 N2 +, C10 H6 O6 S2 2-'
_chemical_formula_moiety         '2(C3 H5 N2 +), C10 H6 O6 S2 2-'
_chemical_formula_sum            'C16 H16 N4 O6 S2'
_chemical_formula_weight         424.45
_chemical_name_systematic
;
Bis(1<i>H</i>-imidazol-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           SHELXL-97
_cell_angle_alpha                93.66(3)
_cell_angle_beta                 103.30(3)
_cell_angle_gamma                96.77(3)
_cell_formula_units_Z            1
_cell_length_a                   6.6764(13)
_cell_length_b                   6.7958(14)
_cell_length_c                   10.251(2)
_cell_measurement_temperature    293(2)
_cell_volume                     447.48(17)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4578
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.5530
_exptl_crystal_size_mid          0.4350
_exptl_crystal_size_min          0.3560
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.356
_refine_ls_extinction_coef       0.473(17)
_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   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.2736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                1901
_reflns_number_total             2043
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2419.cif
_cod_data_source_block           I
_cod_original_cell_volume        447.48(16)
_cod_database_code               2234506
_cod_database_fobs_code          2234506