2,2',5,5'-Tetrachloro-<i>N</i>,<i>N</i>'-diethyl-<i>N</i>,<i>N</i>'-[benzene-1,3-diylbis(methylene)]dibenzenesulfonamide
Ejaz; Khan, Islam Ullah; Sheikh, Tahir Ali; Harrison, William T. A.; Acta Crystallographica Section E 68 (2012) o15–; doi:10.1107/S1600536811045326

data_2233292
_publ_section_title
;
 2,2',5,5'-Tetrachloro-<i>N</i>,<i>N</i>'-diethyl-<i>N</i>,<i>N</i>'-[benzene-1,3-diylbis(methylene)]dibenzenesulfonamide
;
_journal_coeditor_code           SU2337
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o15
_journal_paper_doi               10.1107/S1600536811045326
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H24 Cl4 N2 O4 S2'
_chemical_formula_moiety         'C24 H24 Cl4 N2 O4 S2'
_chemical_formula_sum            'C24 H24 Cl4 N2 O4 S2'
_chemical_formula_weight         610.37
_chemical_name_systematic
;
2,2',5,5'-Tetrachloro-<i>N</i>,<i>N</i>'-diethyl-<i>N</i>,<i>N</i>'-
[benzene-1,3-diylbis(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                87.4540(10)
_cell_angle_beta                 83.3780(10)
_cell_angle_gamma                87.9950(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0396(2)
_cell_length_b                   11.1512(3)
_cell_length_c                   15.5723(3)
_cell_measurement_reflns_used    6905
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.21
_cell_volume                     1384.76(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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25271
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chnnk
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0462P)^2^+0.4193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                5380
_reflns_number_total             6905
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2337.cif
_cod_data_source_block           I
_cod_original_cell_volume        1384.77(6)
_cod_database_code               2233292
_cod_database_fobs_code          2233292