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_7026958
_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            'C181 H160 Ce4 Cl4 N24 O39'
_chemical_formula_weight         3997.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.616(13)
_cell_angle_beta                 102.949(13)
_cell_angle_gamma                91.295(14)
_cell_formula_units_Z            2
_cell_length_a                   18.496(13)
_cell_length_b                   18.588(13)
_cell_length_c                   30.52(2)
_cell_measurement_temperature    180(2)
_cell_volume                     9860(12)
_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 0.918
_diffrn_measured_fraction_theta_max 0.918
_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  0.2134
_diffrn_reflns_av_sigmaI/netI    0.6412
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            38254
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.8197
_exptl_absorpt_correction_T_min  0.7134
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4052
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.681
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1927
_refine_ls_number_reflns         28428
_refine_ls_number_restraints     3918
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.4078
_refine_ls_R_factor_gt           0.1486
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[0.00000+1.00000exp(2.50(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0000P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2761
_refine_ls_wR_factor_ref         0.3337
_reflns_number_gt                5382
_reflns_number_total             28428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01086c.txt
_cod_data_source_block           cl1
_cod_original_cell_volume        9861(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7026958