A rhodamine-based fluorescent probe for detecting Hg(2+) in a fully aqueous environment.
Chen, Xiaoli; Meng, Xiangming; Wang, Shuxing; Cai, Yulei; Wu, Yifan; Feng, Yan; Zhu, Manzhou; Guo, Qingxiang; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14819–14825; doi:10.1039/c3dt51279g

data_7023401
_publ_section_title
;
 A rhodamine-based fluorescent probe for detecting Hg(2+) in a fully
 aqueous environment.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14819
_journal_page_last               14825
_journal_paper_doi               10.1039/c3dt51279g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C38 H50 N5 O3 S2'
_chemical_formula_weight         688.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_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                79.850(5)
_cell_angle_beta                 86.907(5)
_cell_angle_gamma                67.101(5)
_cell_formula_units_Z            2
_cell_length_a                   9.536(5)
_cell_length_b                   11.665(5)
_cell_length_c                   19.178(5)
_cell_measurement_reflns_used    5263
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.382
_cell_measurement_theta_min      2.318
_cell_volume                     1934.2(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13975
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.9634
_exptl_absorpt_correction_T_min  0.9450
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6888
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1460P)^2^+0.1185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2038
_refine_ls_wR_factor_ref         0.2223
_reflns_number_gt                4962
_reflns_number_total             6888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51279g.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023401