Crystal structures of 3-halo-2-organochalcogenylbenzo[<i>b</i>]chalcogenophenes
Luz, Eduardo Q.; Santana, Francielli S.; Silverio, Gabriel L.; Tullio, Suelen C. M. C.; Iodice, Bianca; Prola, Liziê D. T.; Barbosa, Ronilson V.; Rampon, Daniel S.; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022000962

data_2244026
_publ_section_title
;
 Crystal structures of
 3-halo-2-organochalcogenylbenzo[<i>b</i>]chalcogenophenes
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022000962
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C14 H9 I S2'
_chemical_formula_moiety         'C14 H9 I S2'
_chemical_formula_structural     C14H9IS2
_chemical_formula_sum            'C14 H9 I S2'
_chemical_formula_weight         368.23
_chemical_name_systematic
;
3-Iodo-2-(phenylsulfanyl)benzo[<i>b</i>]thiophene
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.0520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4872(3)
_cell_length_b                   9.9629(4)
_cell_length_c                   15.6485(7)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.62
_cell_volume                     1313.18(9)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and WINGX (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56046
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.623
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.729
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.855
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.8146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                2585
_reflns_number_total             3001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2015sup1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2244026
_shelx_hkl_checksum              69712
_shelx_res_checksum              89165
_cod_database_fobs_code 2244026