A new 'turn-on' chemodosimeter for Hg2+: ICT fluorophore formation via Hg2±induced carbaldehyde recovery from 1,3_dithiane
Yuncong Chen; Chrengcheng Zhu; Zhenghao Yang; Jing Li; Yang Jiao; Weijiang He; Junjie Chen; Zijian Guo; Chem.Commun. 48 (2012) 5094–; doi:10.1039/c2cc31217d

data_7107708
_publ_section_title
;
 A new 'turn-on' chemodosimeter for Hg2+: ICT fluorophore formation via
 Hg2+-induced carbaldehyde recovery from 1,3_dithiane
;
_journal_name_full               Chem.Commun.
_journal_page_first              5094
_journal_paper_doi               10.1039/c2cc31217d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C11 H13 N3 O S2'
_chemical_formula_weight         267.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6742(11)
_cell_length_b                   7.0921(13)
_cell_length_c                   19.3659(14)
_cell_measurement_reflns_used    2739
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      2.30
_cell_volume                     2427.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12993
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.9508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs;bruker,2000
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                1941
_reflns_number_total             2590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31217d.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7107708