Crystal structure and Hirshfeld surface analysis of <i>N</i>,<i>N</i>'-[ethane-1,2-diylbis(oxy)]bis(4-methylbenzenesulfonamide)
Meral, Seher; Kansiz, Sevgi; Dege, Necmi; Alaman Agar, Aysen; Tsapyuk, Galyna G.; Acta Crystallographica Section E 75 (2019) 81–85; doi:10.1107/S2056989018017437

data_2242792
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 <i>N</i>,<i>N</i>'-[ethane-1,2-diylbis(oxy)]bis(4-methylbenzenesulfonamide)
;
_journal_coeditor_code           XU5951
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              81
_journal_page_last               85
_journal_paper_doi               10.1107/S2056989018017437
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C16 H20 N2 O6 S2'
_chemical_formula_moiety         'C16 H20 N2 O6 S2'
_chemical_formula_sum            'C16 H20 N2 O6 S2'
_chemical_formula_weight         400.46
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-[Ethane-1,2-diylbis(oxy)]bis(4-methylbenzenesulfonamide)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 113.442(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3393(18)
_cell_length_b                   13.4977(19)
_cell_length_c                   9.7461(11)
_cell_measurement_reflns_used    6407
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.03
_cell_volume                     1972.0(4)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
WinGX (Farrugia, 2012)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6561
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.030
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.9729
_exptl_absorpt_correction_T_min  0.8732
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.363
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0562P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                1070
_reflns_number_total             1938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5951sup1.cif
_cod_data_source_block           I
_cod_database_code               2242792
_cod_database_fobs_code          2242792
_shelx_hkl_checksum              77901
_shelx_res_checksum              39577