A symmetry-controlled and face-driven approach for the assembly of cerium-based molecular polyhedra.
Liu, Yang; Lin, Zhihua; He, Cheng; Zhao, Liang; Duan, Chunying; Dalton transactions (Cambridge, England : 2003) 39 (2010) 11122–11125; doi:10.1039/c0dt01086c

data_7026959
_publ_section_title
;
 A symmetry-controlled and face-driven approach for the assembly of
 cerium-based molecular polyhedra.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11122
_journal_page_last               11125
_journal_paper_doi               10.1039/c0dt01086c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C418 H408 Ce8 N64 O77'
_chemical_formula_weight         8681.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           218
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   44.9318(3)
_cell_length_b                   44.9318(3)
_cell_length_c                   44.9318(3)
_cell_measurement_temperature    180(2)
_cell_volume                     90711.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1266
_diffrn_reflns_av_sigmaI/netI    0.1641
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            130565
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             26664
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1199
_refine_ls_number_reflns         26583
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.2232
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1927
_reflns_number_gt                8880
_reflns_number_total             26583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01086c.txt
_cod_data_source_block           ce
_cod_original_sg_symbol_H-M      P-43n
_cod_database_code               7026959