A Highly Selective On/Off Fluorescence Sensor for Cadmium(II)
Qiang Zhao; Rui-Fang Li; Sheng-Kai Xing; Xiu-Ming Liu; Tong-Liang Hu; Xian-He Bu; Inorganic Chemistry 50 (2011) 10041–10046; doi:10.1021/ic2008182

data_4326458
_publ_section_title
;
 A Highly Selective On/Off Fluorescence Sensor for Cadmium(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10041
_journal_page_last               10046
_journal_paper_doi               10.1021/ic2008182
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C84 H48 Cl0 N40 O68 Zn8'
_chemical_formula_weight         3228.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.89(3)
_cell_angle_beta                 89.91(3)
_cell_angle_gamma                79.40(3)
_cell_formula_units_Z            1
_cell_length_a                   13.735(3)
_cell_length_b                   16.380(3)
_cell_length_c                   16.529(3)
_cell_measurement_reflns_used    8189
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8187
_cell_measurement_theta_min      1.9874
_cell_volume                     3268.9(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29923
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.5738
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red-brown
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       Block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.752
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         11488
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.156
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2661
_refine_ls_wR_factor_ref         0.2941
_reflns_number_gt                8069
_reflns_number_total             11488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2008182_si_002_3.cif
_cod_data_source_block           HPDQ-Zn
_cod_original_cell_volume        3268.7(11)
_cod_database_code               4326458