<i>N</i>,<i>N</i>'-Diallyl-2,2',5,5'-tetrachloro-<i>N</i>,<i>N</i>'-[1,3-phenylenebis(methylene)]dibenzenesulfonamide
Sheikh, Tahir Ali; Ejaz; Khan, Islam Ullah; Harrison, William T. A.; Acta Crystallographica Section E 67 (2011) o3280–; doi:10.1107/S1600536811045478

data_2232956
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Diallyl-2,2',5,5'-tetrachloro-<i>N</i>,<i>N</i>'-[1,3-phenylenebis(methylene)]dibenzenesulfonamide
;
_journal_coeditor_code           SU2341
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3280
_journal_paper_doi               10.1107/S1600536811045478
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H24 Cl4 N2 O4 S2'
_chemical_formula_moiety         'C26 H24 Cl4 N2 O4 S2'
_chemical_formula_sum            'C26 H24 Cl4 N2 O4 S2'
_chemical_formula_weight         634.39
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Diallyl-2,2',5,5'-tetrachloro-<i>N</i>,<i>N</i>'-
[1,3-phenylenebis(methylene)]dibenzenesulfonamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.7770(10)
_cell_angle_beta                 84.4430(10)
_cell_angle_gamma                84.2570(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2744(2)
_cell_length_b                   11.3398(2)
_cell_length_c                   15.6481(4)
_cell_measurement_reflns_used    7190
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.20
_cell_volume                     1453.40(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21435
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.592
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.5046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                5200
_reflns_number_total             7190
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2341.cif
_cod_data_source_block           I
_cod_database_code               2232956
_cod_database_fobs_code          2232956