<i>N</i>,<i>N</i>'-{[Ethane-1,2-diylbis(oxy)]bis(ethane-2,1-diyl)}bis(4-methylbenzenesulfonamide)
Al-Mohammed, Nassir N.; Alias, Yatimah; Abdullah, Zanariah; Khaledi, Hamid; Acta Crystallographica Section E 68 (2012) o1983–; doi:10.1107/S1600536812024324

data_2235576
_publ_section_title
;
 <i>N</i>,<i>N</i>'-{[Ethane-1,2-diylbis(oxy)]bis(ethane-2,1-diyl)}bis(4-methylbenzenesulfonamide)
;
_journal_coeditor_code           PV2551
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1983
_journal_paper_doi               10.1107/S1600536812024324
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H28 N2 O6 S2'
_chemical_formula_moiety         'C20 H28 N2 O6 S2'
_chemical_formula_sum            'C20 H28 N2 O6 S2'
_chemical_formula_weight         456.56
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-{[Ethane-1,2-diylbis(oxy)]bis(ethane-2,1-diyl)}bis(4-
methylbenzenesulfonamide)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.680(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.135(7)
_cell_length_b                   9.220(6)
_cell_length_c                   21.452(15)
_cell_measurement_reflns_used    1589
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.87
_cell_volume                     2198(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5135
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.9888
_exptl_absorpt_correction_T_min  0.9381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1983
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0846P)^2^+0.5056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                1558
_reflns_number_total             1983
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2551.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235576
_cod_database_fobs_code          2235576