Macrocyclic Receptor Showing Extremely High Sr(II)/Ca(II) and Pb(II)/Ca(II) Selectivities with Potential Application in Chelation Treatment of Metal Intoxication
Raquel Ferreirós-Martínez; David Esteban-Gómez; Éva Tóth; Andrés de Blas; Carlos Platas-Iglesias; Teresa Rodríguez-Blas; Inorganic Chemistry 50 (2011) 3772–3784; doi:10.1021/ic200182e

data_4324917
_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
;
 Macrocyclic Receptor Showing Extremely High Sr(II)/Ca(II) and
 Pb(II)/Ca(II) Selectivities with Potential Application in Chelation
 Treatment of Metal Intoxication
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3772
_journal_page_last               3784
_journal_paper_doi               10.1021/ic200182e
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(C26 H36 N4 O9 Zn), 5(H2 O)'
_chemical_formula_sum            'C26 H41 N4 O11.5 Zn'
_chemical_formula_weight         659
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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             2009-01-07T17:10:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.081(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8857(7)
_cell_length_b                   15.837(1)
_cell_length_c                   19.114(1)
_cell_measurement_reflns_used    6210
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.9621
_cell_measurement_theta_min      2.4422
_cell_measurement_wavelength     0.71073
_cell_volume                     2969.7(3)
_computing_cell_refinement       'SAINT V7.12A'
_computing_data_collection       'SMART BRUKER'
_computing_data_reduction
'XPREP Version 6.14 COPYRIGHT(c) 2003 Bruker-AX'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'BRUKER SMART1000 CCD'
_diffrn_measurement_method       'omega and  phi rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42468
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker (2001). SADABS. Bruker AXS Inc., Madison,
Wisconsin, USA. or Sheldrick, G. M. (1996). SAdABS. University of
Gottingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       prism
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
'Flack H D (1983), 6860 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.504(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         14465
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.6345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.079
_reflns_number_gt                13005
_reflns_number_total             14465
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic200182e_si_002_2.cif
_cod_data_source_block           Compound1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4324917