Selective Chelation of Cd(II) and Pb(II) versus Ca(II) and Zn(II) by Using Octadentate Ligands Containing Pyridinecarboxylate and Pyridyl Pendants
Raquel Ferreirós-Martínez; David Esteban-Gómez; Carlos Platas-Iglesias; Andrés de Blas; Teresa Rodríguez-Blas; Inorganic Chemistry 48 (2009) 10976–10987; doi:10.1021/ic900838j

data_4303648
_publ_contact_author_address
;
Departamento de Quimica Fundamental
Facultade de Ciencias
Universidade da Coruna
Campus da Zapateira s/n
15071 A Coruna
Spain
;
_publ_contact_author_email       ucambv@udc.es
_publ_contact_author_fax         '+ 34 981 167065'
_publ_contact_author_name        'De Blas, Andres'
_publ_contact_author_phone       '+ 34 981 167000'
_publ_section_title
;
Selective Chelation of Cd(II) and Pb(II) versus Ca(II) and Zn(II) by Using
Octadentate Ligands Containing Pyridinecarboxylate and Pyridyl Pendants
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10976
_journal_page_last               10987
_journal_paper_doi               10.1021/ic900838j
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C28 H26 N6 O4 Zn, 3.83(H2 O) '
_chemical_formula_sum            'C28 H33.65 N6 O7.83 Zn'
_chemical_formula_weight         644.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-02-16T18:01:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                103.007(1)
_cell_angle_beta                 94.263(1)
_cell_angle_gamma                109.660(1)
_cell_formula_units_Z            2
_cell_length_a                   10.7910(6)
_cell_length_b                   11.8384(7)
_cell_length_c                   12.6031(7)
_cell_measurement_reflns_used    8450
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      28.2635
_cell_measurement_theta_min      2.6775
_cell_measurement_wavelength     0.71073
_cell_volume                     1457.38(14)
_computing_cell_refinement       'SAINT V7.12A'
_computing_data_collection       'SMART BRUKER'
_computing_data_reduction
'XPREP Version 6.14 COPYRIGHT(c) 2003 Bruker-AXS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker X8 APEXII CCD'
_diffrn_measurement_method       'omega and  phi rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20424
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SABADS, Bruker-AXS  Version 2004/1
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             673
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         7198
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.6465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                6313
_reflns_number_total             7198
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic900838j_si_003_2.cif
_cod_data_source_block           compound1
_cod_database_code               4303648