Cu-catalyzed [2 + 2 + 1] cascade annulation of vinyl iodonium salts with elemental sulfur/selenium for the modular synthesis of thiophenes and selenophenes
Wu, Yaxing; Wu, Chao; Wang, Fei; Chen, Chao; New Journal of Chemistry 46 (2022) 945–949; doi:10.1039/D1NJ05433C

data_7061177
_publ_section_title
;
 Cu-catalyzed [2 + 2 + 1] cascade annulation of vinyl iodonium salts with
 elemental sulfur/selenium for the modular synthesis of thiophenes and
 selenophenes
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              945
_journal_page_last               949
_journal_paper_doi               10.1039/D1NJ05433C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C16 H6 F6 S'
_chemical_formula_sum            'C16 H6 F6 S'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-12-04 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlaS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_l_min       -17
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colorless
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+4.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1897
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3927
_reflns_number_total             5371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05433c2.cif
_cod_data_source_block           ChenC-37
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

data item '_atom_sites_solution_primary' value 'direct method' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061177.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061177
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              20937