Enhanced Metal Ion Selectivity of 2,9-Di-(pyrid-2-yl)-1,10-phenanthroline and Its Use as a Fluorescent Sensor for Cadmium(II)
Gregory M. Cockrell; Gang Zhang; Donald G. VanDerveer; Randolph P. Thummel; Robert D. Hancock; Journal of the American Chemical Society 130 (2008) 1420–1430; doi:10.1021/ja077141m

data_4107350
_publ_section_title
;
 Enhanced Metal Ion Selectivity of 2,9-Di-(pyrid-2-yl)-1,10-phenanthroline
 and Its Use as a Fluorescent Sensor for Cadmium(II)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1420
_journal_page_last               1430
_journal_paper_doi               10.1021/ja077141m
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C22 H14 Cl2 Hg N4 O8.5'
_chemical_formula_weight         741.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.651(3)
_cell_length_b                   11.338(2)
_cell_length_c                   15.033(3)
_cell_measurement_temperature    153(2)
_cell_volume                     2218.1(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0871
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17788
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    7.244
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_F_000             1424
_refine_diff_density_max         4.029
_refine_diff_density_min         -2.310
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       0.0000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.192
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0922P)^2^+14.1680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1791
_reflns_number_gt                3179
_reflns_number_total             3920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja077141m-file002.cif
_cod_data_source_block           dpphg
_cod_original_formula_sum        'C22 H14 Cl2 Hg N4 O8.50'
_cod_database_code               4107350