A “Turn-On” Fluorescent Sensor for Selective Hg(II) Detection in Aqueous Media Based on Metal-Induced Dye Formation
Zhao, Yonggang; Lin, Zhihua; He, Cheng; Wu, Hongmei; Duan, Chunying; Inorganic Chemistry 45 (2006) 10013–10015; doi:10.1021/ic061067b

data_4332908
_publ_section_title
;
 A &#x201C;Turn-On&#x201D; Fluorescent Sensor for Selective Hg(II)
 Detection in Aqueous Media Based on Metal-Induced Dye Formation
;
_journal_issue                   25
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10013
_journal_page_last               10015
_journal_paper_doi               10.1021/ic061067b
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C48 H48 Hg2 N18 O12 S2'
_chemical_formula_weight         1534.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.422(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.676(5)
_cell_length_b                   16.301(10)
_cell_length_c                   22.599(14)
_cell_measurement_reflns_used    3714
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.66
_cell_measurement_theta_min      2.50
_cell_volume                     2827(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12845
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    5.574
_exptl_absorpt_correction_T_max  0.3791
_exptl_absorpt_correction_T_min  0.1420
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4929
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                3388
_reflns_number_total             4929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061067bsup1.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4332908