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_4310480
_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            'C145 H154 Cl6 Er N34 O27 Pr'
_chemical_formula_weight         3325.89
_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                 91.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.804(4)
_cell_length_b                   26.381(15)
_cell_length_c                   37.445(15)
_cell_measurement_temperature    143(2)
_cell_volume                     14619(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 0.966
_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  0.2301
_diffrn_reflns_av_sigmaI/netI    0.3632
_diffrn_reflns_limit_h_max       17
_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            72538
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         24.57
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  0.9473
_exptl_absorpt_correction_T_min  0.8985
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6828
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.196
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.00060(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         23718
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.3017
_refine_ls_R_factor_gt           0.1137
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1227P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2491
_refine_ls_wR_factor_ref         0.3609
_reflns_number_gt                5307
_reflns_number_total             23718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0351996rom20031017_104535.cif
_cod_data_source_block           bunz60
_cod_database_code               4310480