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_4107351
_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 H14.5 Cl2 N4 O9 Pb'
_chemical_formula_weight         756.97
_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                 104.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.715(3)
_cell_length_b                   11.425(2)
_cell_length_c                   27.309(6)
_cell_measurement_temperature    158(2)
_cell_volume                     4742.2(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30239
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    7.404
_exptl_absorpt_correction_T_max  0.4703
_exptl_absorpt_correction_T_min  0.2695
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_F_000             2900
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.805
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         8350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0137P)^2^+65.7885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                7610
_reflns_number_total             8350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja077141m-file003.cif
_cod_data_source_block           dpppb
_cod_original_cell_volume        4742.0(16)
_cod_original_formula_sum        'C22 H14.50 Cl2 N4 O9 Pb'
_cod_database_code               4107351