Cation-Controlled Self-Assembly of a Hexameric Europium Wheel
Yann Bretonnière; Marinella Mazzanti; Jacques Pécaut; Marilyn M. Olmstead; Journal of the American Chemical Society 124 (2002) 9012–9013; doi:10.1021/ja012177e

data_4114992
_publ_section_title
;
 Cation-Controlled Self-Assembly of a Hexameric Europium Wheel
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9012
_journal_page_last               9013
_journal_paper_doi               10.1021/ja012177e
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         '2 (C32 H20 Eu N6 O4), 2 (C F3 O3 S), H2 O'
_chemical_formula_sum            'C66 H42 Eu2 F6 N12 O15 S2'
_chemical_formula_weight         1725.18
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.637(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.537(3)
_cell_length_b                   8.8546(8)
_cell_length_c                   23.933(2)
_cell_measurement_temperature    193(2)
_cell_volume                     6254.4(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0927
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15032
_diffrn_reflns_theta_full        28.90
_diffrn_reflns_theta_max         28.90
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.154
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.552
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                4717
_reflns_number_total             7265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja012177e_1.cif
_cod_data_source_block           struc1
_cod_original_cell_volume        6254.5(10)
_cod_database_code               4114992