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_7133668
_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 N2 S2 Zn, 2(C H Cl3)'
_chemical_formula_sum            'C44 H30 Cl6 N2 S2 Zn'
_chemical_formula_weight         928.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-08-26 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   14.7126(9)
_cell_length_c                   24.0486(15)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.179
_cell_measurement_theta_min      2.483
_cell_volume                     4048.1(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Bruker APEX-II CCD (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruler, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10041
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_min         2.196
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2) was used for ab'
_exptl_crystal_colour            'metallic light red'
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         10041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0129P)^2^+9.9869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0995
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8108
_reflns_number_total             10041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02329c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7133667--7133670.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7133668
_shelx_shelxl_version_number     2019/3
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_shelx_estimated_absorpt_t_max   0.787
_shelx_res_checksum              59841
_shelx_hkl_checksum              94387