Polymorphic form II of 4,4'-methylenebis(benzenesulfonamide)
Gelbrich, Thomas; Haddow, Mairi F.; Griesser, Ulrich J.; Acta Crystallographica Section E 66 (2010) o1619–; doi:10.1107/S1600536810021409

data_2226531
_publ_section_title
;
 Polymorphic form II of 4,4'-methylenebis(benzenesulfonamide)
;
_journal_coeditor_code           IM2209
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1619
_journal_paper_doi               10.1107/S1600536810021409
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H14 N2 O4 S2'
_chemical_formula_moiety         'C13 H14 N2 O4 S2'
_chemical_formula_sum            'C13 H14 N2 O4 S2'
_chemical_formula_weight         326.38
_chemical_name_common            diphenylmethanesulfonamide
_chemical_name_systematic
;
4,4'-methylenebis(benzenesulfonamide)
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 90.931(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8251(5)
_cell_length_b                   5.0791(3)
_cell_length_c                   12.6912(5)
_cell_measurement_reflns_used    6304
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      2.91
_cell_volume                     697.69(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type
'Bruker--Nonius Roper CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker--Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7877
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.7
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_correction_T_min  0.9069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.457
_refine_ls_abs_structure_details 'Flack (1983), 904 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.18(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2438
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0361P)^2^+0.1820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                2152
_reflns_number_total             2438
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2209.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2226531
_cod_database_fobs_code          2226531