A highly selective off‒on fluorescent chemodosimeter for Hg2+ based on a anthracene‒bis(phosphinesulfide) conjugate
Garau, Alessandra; Caboni, Pierluigi; Caltagirone, Claudia; Demartin, Francesco; Isaia, Francesco; Lippolis, Vito; RSC Advances 3 (2013) 12149–; doi:10.1039/c3ra42005a

data_7239105
_publ_section_title
;
 A highly selective off--on fluorescent chemodosimeter for Hg2+ based on a
 anthracene--bis(phosphinesulfide) conjugate
;
_journal_issue                   30
_journal_name_full               'RSC Advances'
_journal_page_first              12149
_journal_paper_doi               10.1039/c3ra42005a
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C39 H32 N P2 S2'
_chemical_formula_weight         640.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.35(3)
_cell_angle_beta                 102.43(3)
_cell_angle_gamma                100.88(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9340(18)
_cell_length_b                   9.905(2)
_cell_length_c                   19.041(4)
_cell_measurement_reflns_used    515
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      14.33
_cell_measurement_theta_min      4.19
_cell_volume                     1614.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEX II CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.1282
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4259
_diffrn_reflns_theta_full        17.94
_diffrn_reflns_theta_max         17.94
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         2197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                1263
_reflns_number_total             2197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra42005a.txt
_cod_data_source_block           L1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239105