Selectivity of the Highly Preorganized Tetradentate Ligand 2,9-Di(pyrid-2-yl)-1,10-phenanthroline for Metal Ions in Aqueous Solution, Including Lanthanide(III) Ions and the Uranyl(VI) Cation
Ashley N. Carolan; Gregory M. Cockrell; Neil J. Williams; Gang Zhang; Donald G. VanDerveer; Hee-Seung Lee; Randolph P. Thummel; Robert D. Hancock; Inorganic Chemistry 52 (2013) 15–27; doi:10.1021/ic3002509

data_4331588
_publ_section_title
;
 Selectivity of the Highly Preorganized Tetradentate Ligand
 2,9-Di(pyrid-2-yl)-1,10-phenanthroline for Metal Ions in Aqueous
 Solution, Including Lanthanide(III) Ions and the Uranyl(VI) Cation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              15
_journal_page_last               27
_journal_paper_doi               10.1021/ic3002509
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C44 H28 Cl2 N8 O8 Zn'
_chemical_formula_weight         933.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_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                79.51(3)
_cell_angle_beta                 80.43(3)
_cell_angle_gamma                76.10(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8346(16)
_cell_length_b                   10.333(2)
_cell_length_c                   23.502(5)
_cell_measurement_temperature    153(2)
_cell_volume                     1801.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.1128
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14230
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  0.9477
_exptl_absorpt_correction_T_min  0.8913
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.050(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         10399
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                8226
_reflns_number_total             10399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3002509_si_002_2.cif
_cod_data_source_block           dppzn
_cod_original_cell_volume        1801.1(6)
_cod_database_code               4331588