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_7062762
_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 N2 S5'
_chemical_formula_sum            'C29 H32 N2 S5'
_chemical_formula_weight         568.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                90.682(17)
_cell_angle_beta                 91.831(15)
_cell_angle_gamma                110.896(15)
_cell_formula_units_Z            2
_cell_length_a                   9.831(5)
_cell_length_b                   10.536(6)
_cell_length_c                   14.817(8)
_cell_measurement_reflns_used    8874
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.43
_cell_volume                     1432.6(13)
_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 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.0643
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41584
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.275
_diffrn_reflns_theta_min         2.070
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.097
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5901
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.055(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1319P)^2^+0.0864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4114
_reflns_number_total             7046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03535b2.cif
_cod_data_source_block           L
_cod_depositor_comments
'Adding full bibliography for 7062762--7062763.cif.'
_cod_database_code               7062762
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              28553