Macrocyclic Receptor Exhibiting Unprecedented Selectivity for Light Lanthanides
Adrián Roca-Sabio; Marta Mato-Iglesias; David Esteban-Gómez; Éva Tóth; Andrés de Blas; Carlos Platas-Iglesias; Teresa Rodríguez-Blas; Journal of the American Chemical Society 131 (2009) 3331–3341; doi:10.1021/ja808534w

data_4104266
_publ_section_title
;
 Macrocyclic Receptor Exhibiting Unprecedented Selectivity for Light
 Lanthanides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3331
_journal_page_last               3341
_journal_paper_doi               10.1021/ja808534w
_journal_volume                  131
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C26 H34 Gd N4 O8, C3 H8 O, Cl O4'
_chemical_formula_sum            'C29 H42 Cl Gd N4 O13'
_chemical_formula_weight         847.37
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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      2.3
_audit_creation_date             2007-10-08T13:30:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.2670(13)
_cell_length_b                   14.9046(11)
_cell_length_c                   26.8138(18)
_cell_measurement_reflns_used    7577
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.5181
_cell_measurement_theta_min      2.7332
_cell_measurement_wavelength     0.71073
_cell_volume                     6501.1(8)
_computing_cell_refinement
' SAINT V7.12A (Bruker Nonius 2004) included in Apex2 software suite.'
_computing_data_collection       'Apex2  V.1.0-27 (Bruker Nonius, 2005)'
_computing_data_reduction
'SAINT and 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, 1997)'
_computing_structure_solution    'DIRDIF99, (P. T. Beurskens et. al 1999)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0881
_diffrn_reflns_av_unetI/netI     0.055
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            59584
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.5
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SABADS, Bruker-AXS  Version 2004/1
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.945
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         8025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0125P)^2^+12.1959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                5523
_reflns_number_total             8025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808534w_si_002.cif
_cod_data_source_block           mmi-gdl8
_cod_database_code               4104266