A benzothiazole-coupled NS4-donor macrocycle and its complexation-based dual-channel sensing for Hg2+: the influence of anions and structure–function relationship
Lee, Yelim; Kim, Joon Rae; Lee, Eunji; New Journal of Chemistry 47 (2023) 19897–19905; doi:10.1039/D3NJ03535B

data_7062763
_publ_section_title
;
 A benzothiazole-coupled NS4-donor macrocycle and its complexation-based
 dual-channel sensing for Hg2+: the influence of anions and
 structure--function relationship
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19897
_journal_page_last               19905
_journal_paper_doi               10.1039/D3NJ03535B
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C29 H32 Hg2 I4 N2 S5'
_chemical_formula_sum            'C29 H32 Hg2 I4 N2 S5'
_chemical_formula_weight         1477.64
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-07-15 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.7210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6176(2)
_cell_length_b                   19.1568(4)
_cell_length_c                   22.9808(4)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.46
_cell_volume                     3780.93(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            62635
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.072
_exptl_absorpt_coefficient_mu    11.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.596
_exptl_crystal_description       Block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.4501
_refine_diff_density_max         1.711
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0298P)^2^+12.4659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6252
_reflns_number_total             7435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03535b2.cif
_cod_data_source_block           LHgI2complex
_cod_depositor_comments
'Adding full bibliography for 7062762--7062763.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062763
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.241
_shelx_estimated_absorpt_t_max   0.721
_shelx_res_checksum              31231