Supramolecular Recognition of Heteropairs of Lanthanide Ions: A Step toward Self-Assembled Bifunctional Probes
Nicolas André; Thomas B. Jensen; Rosario Scopelliti; Daniel Imbert; Mourad Elhabiri; Gérard Hopfgartner; Claude Piguet; Jean-Claude G. Bünzli; Inorganic Chemistry 43 (2004) 515–529; doi:10.1021/ic0351996

data_4310478
_publ_section_title
;
 Supramolecular Recognition of Heteropairs of Lanthanide Ions: A Step
 toward Self-Assembled Bifunctional Probes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              515
_journal_page_last               529
_journal_paper_doi               10.1021/ic0351996
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C144 H153 Cl6 La N33 O27 Tb'
_chemical_formula_weight         3288.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.777(5)
_cell_length_b                   26.344(16)
_cell_length_c                   37.250(13)
_cell_measurement_temperature    143(2)
_cell_volume                     14501(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1782
_diffrn_reflns_av_sigmaI/netI    0.3211
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            71460
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         24.62
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.9441
_exptl_absorpt_correction_T_min  0.9009
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6752
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.755
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1804
_refine_ls_number_reflns         23529
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.756
_refine_ls_R_factor_all          0.2783
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          2.396
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2885
_reflns_number_gt                4689
_reflns_number_total             23529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0351996rom20031017_104458.cif
_cod_data_source_block           bunz58
_cod_original_cell_volume        14500(11)
_cod_database_code               4310478