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_4104267
_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 N4 O8 Yb, 2(C6 H16 N), 3(Cl O4), H2 O'
_chemical_formula_sum            'C38 H68 Cl3 N6 O21 Yb'
_chemical_formula_weight         1224.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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      2.3
_audit_creation_date             2008-05-29T10:14:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.825(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8493(8)
_cell_length_b                   22.4655(9)
_cell_length_c                   14.9641(8)
_cell_measurement_reflns_used    1939
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      29.808
_cell_measurement_theta_min      2.6045
_cell_measurement_wavelength     0.71073
_cell_volume                     4980.9(4)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_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
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0473
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13982
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    2.121
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SABADS, Bruker-AXS  Version 2004/1
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         13982
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0266P)^2^+7.2570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                11265
_reflns_number_total             13982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808534w_si_003.cif
_cod_data_source_block           uc03tb1n
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4104267