Benzene-1,2-diaminium bis(4-methylbenzene-1-sulfonate)
Narvekar, Kedar U.; Srinivasan, Bikshandarkoil R.; IUCrData 5 (2020) x200100–; doi:10.1107/S2414314620001005

data_1557208
_publ_section_title
;
 Benzene-1,2-diaminium bis(4-methylbenzene-1-sulfonate)
;
_journal_coeditor_code           BV4029
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x200100
_journal_paper_doi               10.1107/S2414314620001005
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C6 H10 N2 2+, 2C7 H7 O3 S -'
_chemical_formula_moiety         'C6 H10 N2 2+, 2(C7 H7 O3 S -)'
_chemical_formula_sum            'C20 H24 N2 O6 S2'
_chemical_formula_weight         452.53
_chemical_name_common
;
o-Phenylenediammonium bis(p-toluenesulfonate)
;
_chemical_name_systematic
;
Benzene-1,2-diaminium bis(4-methylbenzene-1-sulfonate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 123.6210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.1537(9)
_cell_length_b                   8.8739(3)
_cell_length_c                   19.9919(6)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.86
_cell_volume                     4306.9(2)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>shelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            59056
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.520
_diffrn_reflns_theta_min         2.856
_diffrn_source                   'Sealed Tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.563
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.388
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         6568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+2.9966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                4705
_reflns_number_total             6568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4029sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557208
_cod_database_fobs_code          1557208
_shelx_estimated_absorpt_t_min   0.855
_shelx_estimated_absorpt_t_max   0.968
_shelx_hkl_checksum              59237
_shelx_res_checksum              8244