Crystal structure of 2,2'-({[2-(tritylsulfanyl)benzyl]azanediyl}bis(ethane-2,1-diyl))bis(isoindoline-1,3-dione)
Flörke, Ulrich; Neuba, Adam; Ortmeyer, Jochen; Henkel, Gerald; Acta Crystallographica Section E 70 (2014) o895–o896; doi:10.1107/S1600536814015554

data_2239830
_publ_section_title
;
 Crystal structure of
 2,2'-({[2-(tritylsulfanyl)benzyl]azanediyl}bis(ethane-2,1-diyl))bis(isoindoline-1,3-dione)
;
_journal_coeditor_code           BT6987
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o895
_journal_page_last               o896
_journal_paper_doi               10.1107/S1600536814015554
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C46 H37 N3 O4 S'
_chemical_formula_moiety         'C46 H37 N3 O4 S'
_chemical_formula_sum            'C46 H37 N3 O4 S'
_chemical_formula_weight         727.85
_chemical_name_common
;
1,5-Diphthalimido-3-[2-(tritylsulfanyl)benzyl]-3-azapentane
;
_chemical_name_systematic
2,2'-({[2-(Tritylsulfanyl)benzyl]azanediyl}bis(ethane-2,1-diyl))bis(isoindoline-1,3-dione)
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.712(3)
_cell_angle_beta                 81.146(3)
_cell_angle_gamma                69.421(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8512(11)
_cell_length_b                   11.5610(13)
_cell_length_c                   16.945(2)
_cell_measurement_reflns_used    3271
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      2.21
_cell_volume                     1784.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17107
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.9887
_exptl_absorpt_correction_T_min  0.9584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0500P)^2^+0.3999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                6541
_reflns_number_total             8464
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6987sup1.cif
_cod_data_source_block           I
_cod_database_code               2239830
_cod_database_fobs_code          2239830