Interaction of Mixed-Donor Macrocycles Containing the 1,10-Phenanthroline Subunit with Selected Transition and Post-Transition Metal Ions: Metal Ion Recognition in Competitive Liquid-Liquid Solvent Extraction of CuII, ZnII, PbII, CdII, AgI, and HgII
M. Carla Aragoni; Massimiliano Arca; Andrea Bencini; Silvia Biagini; Alexander J. Blake; Claudia Caltagirone; Francesco Demartin; Greta De Filippo; Francesco A. Devillanova; Alessandra Garau; Karsten Gloe; Francesco Isaia; Vito Lippolis; Barbara Valtancoli; Marco Wenzel; Inorganic Chemistry 47 (2008) 8391–8404; doi:10.1021/ic800548p

data_4305562
_publ_section_title
;
Interaction of Mixed-Donor Macrocycles Containing the 1,10-Phenanthroline
Subunit with Selected Transition and Post-Transition Metal Ions: Metal Ion
Recognition in Competitive Liquid-Liquid Solvent Extraction of CuII,
ZnII, PbII, CdII, AgI, and HgII
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8391
_journal_page_last               8404
_journal_paper_doi               10.1021/ic800548p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C39 H49 Cl4 Cu2 N11 O22 S2'
_chemical_formula_weight         1356.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.423(3)
_cell_length_b                   10.812(2)
_cell_length_c                   32.708(7)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.45
_cell_volume                     5385.8(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       omega
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            65676
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         15696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1377P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2093
_refine_ls_wR_factor_ref         0.2238
_reflns_number_gt                8867
_reflns_number_total             15696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800548p_si_001_1.cif
_cod_data_source_block           '[Cu(L7)(ClO4)23/2MeCN]'
_cod_original_cell_volume        5385.8(18)
_cod_database_code               4305562