Ni-catalyzed non-activated C-S bond cleavage at ambient temperature for the synthesis of sulfur-containing polycyclic compounds.
Shibata, Takanori; Sekine, Ayato; Akino, Mika; Ito, Mamoru; Chemical communications (Cambridge, England) 57 (2021) 9048–9051; doi:10.1039/d1cc03226g

data_7128723
_publ_section_title
;
 Ni-catalyzed non-activated C-S bond cleavage at ambient temperature for
 the synthesis of sulfur-containing polycyclic compounds.
;
_journal_issue                   72
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9048
_journal_page_last               9051
_journal_paper_doi               10.1039/d1cc03226g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C44 H36 S2'
_chemical_formula_sum            'C44 H36 S2'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-06-11 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.882(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
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_cell_length_b                   13.8562(3)
_cell_length_c                   26.0310(5)
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_cell_measurement_theta_min      3.19
_cell_volume                     3871.46(16)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
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_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_R_equivalents  0.0707
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_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_theta_min         3.458
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_exptl_crystal_colour            unknown
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
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_exptl_crystal_size_max          0.800
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_refine_ls_number_reflns         7055
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1778P)^2^+5.5221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2896
_refine_ls_wR_factor_ref         0.3046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5630
_reflns_number_total             7055
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           20210409_Shibata_Lab
_cod_depositor_comments
'Adding full bibliography for 7128722--7128724.cif.'
_cod_database_code               7128723
_shelxl_version_number           2014/6
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