Bis(4-methylphenylsulfonyl)amino 4-methylbenzenesulfonate: a new member of the (<i>R</i>SO~2~)ON(SO~2~<i>R</i>)~2~ family
Suarez, Sebastián; Doctorovich, Fabio; Baggio, Ricardo; Acta Crystallographica Section C 68 (2012) o417–o420; doi:10.1107/S0108270112039182

data_2018599
_publ_section_title
;
 Bis(4-methylphenylsulfonyl)amino 4-methylbenzenesulfonate: a new member
 of the (<i>R</i>SO~2~)ON(SO~2~<i>R</i>)~2~ family
;
_journal_coeditor_code           DT3015
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o417
_journal_page_last               o420
_journal_paper_doi               10.1107/S0108270112039182
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H21 N  O7 S3'
_chemical_formula_moiety         'C21 H21 N  O7 S3'
_chemical_formula_sum            'C21 H21 N O7 S3'
_chemical_formula_weight         495.57
_chemical_name_systematic
;
Bis(4-methylphenylsulfonyl)amino 4-methylbenzenesulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.355(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6523(6)
_cell_length_b                   9.9342(5)
_cell_length_c                   16.0953(6)
_cell_measurement_reflns_used    4103
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.7734
_cell_measurement_theta_min      3.7278
_cell_volume                     2311.65(18)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD S Ultra'
_diffrn_measurement_method       '\w scans, thick slices'
_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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15723
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0356P)^2^+0.4860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                2771
_reflns_number_total             5389
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dt3015.cif
_cod_data_source_block           I
_cod_original_cell_volume        2311.65(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C21 H21 N  O7 S3'
_cod_database_code               2018599
_cod_database_fobs_code          2018599