Benzene-1,2,3-triyl tris(benzenesulfonate)
Xiao, Zhu-Ping; Li, Huan-Qiu; Shi, Lei; Fang, Rui-Qin; Zhu, Hai-Liang; Acta Crystallographica Section E 63 (2007) o4130–o4130; doi:10.1107/S1600536807043887

data_2215499
_publ_section_title
;
 Benzene-1,2,3-triyl tris(benzenesulfonate)
;
_journal_coeditor_code           HB2522
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4130
_journal_page_last               o4130
_journal_paper_doi               10.1107/S1600536807043887
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H18 O9 S3'
_chemical_formula_moiety         'C24 H18 O9 S3'
_chemical_formula_sum            'C24 H18 O9 S3'
_chemical_formula_weight         546.57
_chemical_name_systematic
;
Benzene-1,2,3-triyl tris(benzenesulfonate)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8100(18)
_cell_length_b                   31.318(6)
_cell_length_c                   9.0460(18)
_cell_measurement_reflns_used    3107
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      1.05
_cell_volume                     2427.7(9)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5130
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.314
_refine_ls_abs_structure_details 'Flack (1983), 156 Friedel pairs PLEASE CHECK'
_refine_ls_abs_structure_Flack   0.03(9)
_refine_ls_extinction_coef       0.0144(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         4818
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0550P)^2^+0.9611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                4186
_reflns_number_total             4818
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2522.cif
_cod_data_source_block           I
_cod_original_cell_volume        2427.7(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2215499
_cod_database_fobs_code          2215499