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_7133669
_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 Ni S2, 2(O2 S)'
_chemical_formula_sum            'C42 H28 N2 Ni O4 S4'
_chemical_formula_weight         811.61
_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
_cell_angle_beta                 100.2670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0523(3)
_cell_length_b                   19.6399(6)
_cell_length_c                   16.1066(5)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0330
_cell_measurement_theta_min      5.5200
_cell_volume                     3440.21(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54742
_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         28.323
_diffrn_reflns_theta_min         2.933
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0178P)^2^+5.0447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6987
_reflns_number_total             8564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02329c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7133667--7133670.cif.'
_cod_original_cell_volume        3440.22(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7133669
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.808
_shelx_estimated_absorpt_t_max   0.834
_shelx_res_checksum              98694
_shelx_hkl_checksum              85659