Crystal structure of 2,6-dibenzylpyrrolo[3,4-<i>f</i>]isoindole-1,3,5,7(2<i>H</i>,6<i>H</i>)-tetrathione
Im, Hansu; Park, Hyunjin; Kim, Tae Ho; Woo, Chang Hwa; Acta Crystallographica Section E 73 (2017) 1379–1381; doi:10.1107/S2056989017012154

data_2242294
_publ_section_title
;
 Crystal structure of
 2,6-dibenzylpyrrolo[3,4-<i>f</i>]isoindole-1,3,5,7(2<i>H</i>,6<i>H</i>)-tetrathione
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1379
_journal_page_last               1381
_journal_paper_doi               10.1107/S2056989017012154
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C24 H16 N2 S4'
_chemical_formula_moiety         'C24 H16 N2 S4'
_chemical_formula_sum            'C24 H16 N2 S4'
_chemical_formula_weight         460.63
_chemical_name_systematic
;
2,6-Dibenzylpyrrolo[3,4-<i>f</i>]isoindole-1,3,5,7(2<i>H</i>,6<i>H</i>)-\
tetrathione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.916(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8571(4)
_cell_length_b                   4.7724(3)
_cell_length_c                   32.0010(17)
_cell_measurement_reflns_used    3915
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.56
_cell_volume                     1041.65(11)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1829
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.279
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       plate
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.6197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                1640
_reflns_number_total             1829
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5493sup1.cif
_cod_data_source_block           I
_cod_database_code               2242294
_cod_database_fobs_code          2242294
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              5353
_shelx_res_checksum              9357