(<i>E</i>)-<i>N</i>,<i>N</i>'-Bis[2-(5-bromo-1<i>H</i>-indol-3-yl)ethyl]-<i>N</i>,<i>N</i>'-(but-2-ene-1,4-diyl)bis(4-methylbenzenesulfonamide)
Lou, Yongbing; Acta Crystallographica Section E 67 (2011) o2987–; doi:10.1107/S1600536811041791

data_2232290
_publ_section_title
;
 (<i>E</i>)-<i>N</i>,<i>N</i>'-Bis[2-(5-bromo-1<i>H</i>-indol-3-yl)ethyl]-<i>N</i>,<i>N</i>'-(but-2-ene-1,4-diyl)bis(4-methylbenzenesulfonamide)
;
_journal_coeditor_code           HB6445
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2987
_journal_paper_doi               10.1107/S1600536811041791
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C38 H38 Br2 N4 O4 S2'
_chemical_formula_moiety         'C38 H38 Br2 N4 O4 S2'
_chemical_formula_sum            'C38 H38 Br2 N4 O4 S2'
_chemical_formula_weight         838.66
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>,<i>N</i>'-Bis[2-(5-bromo-1<i>H</i>-indol-3-yl)ethyl]-
<i>N</i>,<i>N</i>'-(but-2-ene-1,4-diyl)bis(4-methylbenzenesulfonamide)
;
_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                79.528(2)
_cell_angle_beta                 87.824(2)
_cell_angle_gamma                75.186(2)
_cell_formula_units_Z            1
_cell_length_a                   5.9222(8)
_cell_length_b                   10.4859(13)
_cell_length_c                   15.601(2)
_cell_measurement_reflns_used    2384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.28
_cell_volume                     921.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5033
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.360
_exptl_absorpt_correction_T_max  0.6248
_exptl_absorpt_correction_T_min  0.5379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.602
_refine_diff_density_min         -1.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0830P)^2^+0.8618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                2966
_reflns_number_total             3545
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6445.cif
_cod_data_source_block           I
_cod_database_code               2232290
_cod_database_fobs_code          2232290