A triphenylamine-based fluorescent probe with phenylboronic acid for highly selective detection of Hg<sup>2+</sup> and CH<sub>3</sub>Hg<sup>+</sup> in groundwater.
Li, Lin; Ouyang, Hao; Long, Zhiqing; Zhang, Qinpeng; Jiang, Yunqi; Cai, Meng; Xiong, Shenglun; Peng, Sangshan; Xu, Guangyu; He, Qing; Organic & biomolecular chemistry 21 (2023) 5560–5566; doi:10.1039/d3ob00183k

data_7159440
_publ_section_title
;
 A triphenylamine-based fluorescent probe with phenylboronic acid for
 highly selective detection of Hg<sup>2+</sup> and
 CH<sub>3</sub>Hg<sup>+</sup> in groundwater.
;
_journal_issue                   27
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5560
_journal_page_last               5566
_journal_paper_doi               10.1039/d3ob00183k
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C25 H21 B N2 O3'
_chemical_formula_sum            'C25 H21 B N2 O3'
_chemical_formula_weight         408.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2f0zt8
_audit_creation_date             2022-09-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-10 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.596(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5618(13)
_cell_length_b                   9.8374(5)
_cell_length_c                   13.4401(10)
_cell_measurement_reflns_used    2780
_cell_measurement_temperature    293(10)
_cell_measurement_theta_max      71.2310
_cell_measurement_theta_min      5.3020
_cell_volume                     2062.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -42.00 -17.00   1.00    1.50    --  -34.73 -38.00-120.00   25
  2  \w     22.00  49.00   1.00    1.50    --   34.73 -99.00 -60.00   27
  3  \w     42.00 123.00   1.00    6.00    --  105.25 -61.00 -90.00   81
  4  \w     88.00 114.00   1.00    6.00    --  105.25  45.00 -60.00   26
  5  \w    138.00 172.00   1.00    6.00    --  105.25 111.00 -30.00   34
  6  \w     99.00 166.00   1.00    6.00    --  105.25  81.00-159.00   67
  7  \w     80.00 169.00   1.00    6.00    --  105.25  77.00-180.00   89
  8  \w     40.00 123.00   1.00    6.00    --  105.25 -61.00  60.00   83
  9  \w     90.00 128.00   1.00    6.00    --  105.25  45.00 120.00   38
 10  \w     94.00 174.00   1.00    6.00    --  105.25  45.00 150.00   80
 11  \w     38.00  84.00   1.00    1.50    --   34.73-125.00  90.00   46
 12  \w     -5.00  51.00   1.00    1.50    --   34.73 -57.00 120.00   56
 13  \w     21.00  99.00   1.00    1.50    --   34.73  38.00  60.00   78
 14  \w     16.00  57.00   1.00    1.50    --   34.73  38.00 -90.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0452181000
_diffrn_orient_matrix_UB_12      -0.1030389000
_diffrn_orient_matrix_UB_13      -0.0499162000
_diffrn_orient_matrix_UB_21      0.0816293000
_diffrn_orient_matrix_UB_22      0.0880959000
_diffrn_orient_matrix_UB_23      0.0353171000
_diffrn_orient_matrix_UB_31      0.0320220000
_diffrn_orient_matrix_UB_32      -0.0786237000
_diffrn_orient_matrix_UB_33      0.1050061000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7088
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.832
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0714
_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^)+(0.0554P)^2^+3.5941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.1939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2998
_reflns_number_total             3632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ob00183k2.cif
_cod_data_source_block           exp_2517
_cod_depositor_comments          'Adding full bibliography for 7159440.cif.'
_cod_database_code               7159440
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C50 H50 N2 O3 B1'
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.820
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1A), C2(H2A), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.548
_oxdiff_exptl_absorpt_empirical_full_min 0.570