5,13-Bis(4-methoxyphenyl)dinaphtho[2,3-<i>b</i>:2',3'-<i>d</i>]thiophene <i>S</i>,<i>S</i>-dioxide dichloromethane hemisolvate
Manickam, R.; Jagadeesan, G.; Rafiq, S. Muhamad; Mohanakrishnan, A. K.; Srinivasan, G.; IUCrData 4 (2019) x191394–; doi:10.1107/S2414314619013944

data_1552940
_publ_section_title
;
 5,13-Bis(4-methoxyphenyl)dinaphtho[2,3-<i>b</i>:2',3'-<i>d</i>]thiophene
 <i>S</i>,<i>S</i>-dioxide dichloromethane hemisolvate
;
_journal_coeditor_code           BT4084
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x191394
_journal_paper_doi               10.1107/S2414314619013944
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          '2C34 H24 O4 S, C H2 Cl2'
_chemical_formula_moiety         '2(C34 H24 O4 S), C H2 Cl2'
_chemical_formula_sum            'C69 H50 Cl2 O8 S2'
_chemical_formula_weight         1142.11
_chemical_name_systematic
'5,13-Bis(4-methoxyphenyl)dinaphtho[2,3-<i>b</i>:2',3'-<i>d</i>]thiophene <i>S</i>,<i>S</i>-dioxide dichloromethane hemisolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                78.442(2)
_cell_angle_beta                 68.211(2)
_cell_angle_gamma                80.216(2)
_cell_formula_units_Z            2
_cell_length_a                   13.7369(5)
_cell_length_b                   13.8077(5)
_cell_length_c                   16.4824(6)
_cell_measurement_reflns_used    6066
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.940
_cell_measurement_theta_min      0.928
_cell_volume                     2828.35(18)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41656
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.661
_diffrn_reflns_theta_min         1.346
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       Block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         11698
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+0.6749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                6066
_reflns_number_total             11698
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4084sup1.cif
_cod_data_source_block           I
_cod_database_code               1552940
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.941
_shelx_hkl_checksum              99120
_shelx_res_checksum              32900
_cod_database_fobs_code 1552940