Direct observation of arene⋯sulphur dioxide interaction: role of metal ions in electronic modulation for binding and activation.
Singh, Sandhya; Dinesh, Shruthi; Yadav, Archana; Raje, Sakthi; Butcher, Ray J.; Sundararajan, Mahesh; Angamuthu, Raja; Chemical communications (Cambridge, England) 60 (2024) 11104–11107; doi:10.1039/d4cc02329c

data_7133670
_publ_section_title
;
 Direct observation of arene&#x22ef;sulphur dioxide interaction: role of
 metal ions in electronic modulation for binding and activation.
;
_journal_issue                   79
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11104
_journal_page_last               11107
_journal_paper_doi               10.1039/d4cc02329c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C42 H28 Cd N2 S2, C4 H10 O, 0.5(H2 O)'
_chemical_formula_sum            'C46 H39 Cd N2 O1.5 S2'
_chemical_formula_weight         820.31
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-08-31 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.280
_cell_measurement_theta_min      2.695
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_computing_data_collection       'Bruker Apex II (Bruker, 2016)'
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            'metallic dark red'
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_exptl_crystal_description       prism
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_refine_ls_number_reflns         13039
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_refine_ls_R_factor_all          0.0525
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_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^)+(0.0209P)^2^+18.0967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0780
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_reflns_number_gt                10375
_reflns_number_total             13039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02329c2.cif
_cod_data_source_block           4_sq
_cod_depositor_comments
'Adding full bibliography for 7133667--7133670.cif.'
_cod_original_cell_volume        10448.0(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C46 H39 Cd N2 O1.50 S2'
_cod_database_code               7133670
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_shelx_estimated_absorpt_t_min   0.821
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_shelx_res_checksum              93027
_shelx_hkl_checksum              32547
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