1,4-Bis{<i>N</i>-[4-(ethoxycarbonyl)benzyl]-<i>N</i>-(4-tolylsulfonyl)aminomethyl}benzene
Nieger, Martin; Schwierz, Holger; Vögtle, Fritz; Acta Crystallographica Section E 62 (2006) o576–o578; doi:10.1107/S1600536806000742

data_2207977
_publ_section_title
1,4-Bis{<i>N</i>-[4-(ethoxycarbonyl)benzyl]-<i>N</i>-(4-tolylsulfonyl)aminomethyl}benzene
_journal_coeditor_code           BT6800
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o576
_journal_page_last               o578
_journal_paper_doi               10.1107/S1600536806000742
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C42 H44 N2 O8 S2'
_chemical_formula_moiety         'C42 H44 N2 O8 S2'
_chemical_formula_sum            'C42 H44 N2 O8 S2'
_chemical_formula_weight         768.91
_chemical_name_systematic
;
1,4-Bis{N-[4-(ethoxycarbonyl)benzyl]-N-(4-tolylsulfonyl)aminomethyl}benzene
;
_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                78.912(2)
_cell_angle_beta                 80.801(2)
_cell_angle_gamma                73.492(2)
_cell_formula_units_Z            1
_cell_length_a                   6.7007(2)
_cell_length_b                   11.7108(5)
_cell_length_c                   13.1888(5)
_cell_measurement_reflns_used    15013
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      3.2
_cell_volume                     967.64(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.748
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'rotation in \f, 2\%'
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15012
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0481P)^2^+0.2922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                3145
_reflns_number_total             3582
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6800.cif
_cod_data_source_block           I
_cod_database_code               2207977
_cod_database_fobs_code          2207977