Thioether-tethered bisquinoline derivatives as fluorescent probes for mercury(ii) and iron(iii) ions
Mikata, Yuji; Nakagaki, Fumie; Nakanishi, Kaori; New Journal of Chemistry 37 (2013) 2236–; doi:10.1039/c3nj00233k

data_7053082
_publ_section_title
;
 Thioether-tethered bisquinoline derivatives as fluorescent probes for
 mercury(ii) and iron(iii) ions
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2236
_journal_paper_doi               10.1039/c3nj00233k
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C22 H20 Cl2 Hg N2 O8 S2 '
_chemical_formula_sum            'C22 H20 Cl2 Hg N2 O8 S2'
_chemical_formula_weight         776.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.0406(15)
_cell_angle_beta                 113.0721(8)
_cell_angle_gamma                111.1031(3)
_cell_formula_units_Z            4
_cell_length_a                   14.2333(7)
_cell_length_b                   14.4741(7)
_cell_length_c                   15.0775(9)
_cell_measurement_reflns_used    5717
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2457.8(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24541
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    6.719
_exptl_absorpt_correction_T_max  0.511
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1504.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.94
_refine_diff_density_min         -1.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     668
_refine_ls_number_reflns         11047
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0203P)^2^+15.9497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                9761
_reflns_number_total             11047
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3nj00233k.txt
_cod_data_source_block           '__BQET-Hg(ClO4)2-CH3CN-090'
_cod_original_formula_sum        'C22 H20 Cl2 Hg N2 O8 S2 '
_cod_database_code               7053082