Lanthanide-Mediated Supramolecular Cages and Host-Guest Interactions
Badr El Aroussi; Laure Guénée; Prodipta Pal; Josef Hamacek; Inorganic Chemistry 50 (2011) 8588–8597; doi:10.1021/ic201156q

data_4326169
_publ_contact_author_address
;    Department of Inorganic, Analytical 
     and Applied Chemistry
     University of Geneva
     30, quai E. Ansermet
     CH - 1211 Geneva 4
     Switzerland
;
_publ_contact_author_email       Josef.Hamacek@unige.ch
_publ_contact_author_name        'Dr. Josef Hamacek'
_publ_contact_author_phone       '41 22 379 6413'
_publ_section_title
;
 Lanthanide-Mediated Supramolecular Cages and Host-Guest Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8588
_journal_page_last               8597
_journal_paper_doi               10.1021/ic201156q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         '(C152 H192 N24 O36 Eu4), 11 (Cl O4), 8 (O)'
_chemical_formula_sum            'C152 H192 Cl11 Eu4 N24 O88'
_chemical_formula_weight         4761.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   25.1120(13)
_cell_length_b                   37.4052(15)
_cell_length_c                   22.9822(11)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.3
_cell_measurement_theta_min      1.65
_cell_volume                     21587.6(18)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    'diamond '
_computing_publication_material  Shelxl_ACTA
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_sigmaI/netI    0.1111
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            78250
_diffrn_reflns_theta_full        22.35
_diffrn_reflns_theta_max         22.35
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.7920
_exptl_absorpt_correction_T_min  0.7433
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.496
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         13787
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2213
_refine_ls_wR_factor_ref         0.2360
_reflns_number_gt                7714
_reflns_number_total             13787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201156q_si_002.cif
_cod_data_source_block           laemb
_cod_database_code               4326169