2-Aminoanilinium benzene-1,2-diaminium tris(4-methylbenzene-1-sulfonate)
Amirthakumar, C.; Pandi, P.; Kumar, R. Mohan; Chakkaravarthi, G.; IUCrData 3 (2018) x180437–; doi:10.1107/S2414314618004376

data_1549127
_publ_section_title
;
 2-Aminoanilinium benzene-1,2-diaminium tris(4-methylbenzene-1-sulfonate)
;
_journal_coeditor_code           VM4034
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x180437
_journal_paper_doi               10.1107/S2414314618004376
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C6 H10 N2 2+, C6 H9 N2 +, 3C7 H7 O3 S -'
_chemical_formula_moiety         'C6 H10 N2 2+, C6 H9 N2 +, 3(C7 H7 O3 S -)'
_chemical_formula_sum            'C33 H40 N4 O9 S3'
_chemical_formula_weight         732.87
_chemical_name_systematic
;
2-Aminoanilinium benzene-1,2-diaminium tris(4-methylbenzene-1-sulfonate)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                80.187(2)
_cell_angle_beta                 73.2180(10)
_cell_angle_gamma                89.188(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5058(4)
_cell_length_b                   12.8929(4)
_cell_length_c                   14.0425(4)
_cell_measurement_reflns_used    7569
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      2.4
_cell_volume                     1793.17(10)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015b) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2016 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.020
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6325
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.6864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                4091
_reflns_number_total             6325
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4034sup1.cif
_cod_data_source_block           I
_cod_database_code               1549127
_cod_database_fobs_code          1549127
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.954
_shelx_hkl_checksum              10602
_shelx_res_checksum              38232