Mechanistic insights into heavy metal ion sensing by NOS<sub>2</sub>-macrocyclic fluorosensors via the structure-function relationship: influences of fluorophores, solvents and anions.
Lee, Eunji; Ju, Huiyeong; Park, In-Hyeok; Park, Sunhong; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung; The Analyst 145 (2020) 1667–1676; doi:10.1039/c9an02466b

data_1556856
_publ_section_title
;
 Mechanistic insights into heavy metal ion sensing by
 NOS<sub>2</sub>-macrocyclic fluorosensors via the structure-function
 relationship: influences of fluorophores, solvents and anions.
;
_journal_issue                   5
_journal_name_full               'The Analyst'
_journal_page_first              1667
_journal_page_last               1676
_journal_paper_doi               10.1039/c9an02466b
_journal_volume                  145
_journal_year                    2020
_chemical_formula_moiety         'C21 H24 Hg I2 N2 O S3'
_chemical_formula_sum            'C21 H24 Hg I2 N2 O S3'
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_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0374(15)
_cell_length_b                   31.171(6)
_cell_length_c                   8.3311(14)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.61
_cell_volume                     2606.6(8)
_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'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.820
_diffrn_measured_fraction_theta_max 0.833
_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  0.0452
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.820
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7973
_diffrn_reflns_point_group_measured_fraction_full 0.760
_diffrn_reflns_point_group_measured_fraction_max 0.776
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.977
_diffrn_reflns_theta_min         1.307
_exptl_absorpt_coefficient_mu    8.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_description       Block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.3781
_refine_diff_density_max         0.992
_refine_diff_density_min         -1.741
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_refine_ls_abs_structure_details
; 
 Flack x determined using 835 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.037(7)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2112
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0800P)^2^+2.7229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1028
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_full    0.690
_reflns_Friedel_fraction_max     0.711
_reflns_number_gt                2074
_reflns_number_total             2112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9an02466b1.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 1556851--1556856.cif.'
_cod_database_code               1556856
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.483
_shelx_estimated_absorpt_t_max   0.629
_shelx_res_checksum              73264
_shelx_hkl_checksum              81924