Cerium oxide nanoclusters: commensurate with concepts of polyoxometalate chemistry?
Iurii L. Malaestean; Arkady Ellern; Svetlana Baca; Paul Kogerler; Chem.Commun. 48 (2012) 1499–; doi:10.1039/c1cc14725k

data_7107279
_publ_section_title
;
 Cerium oxide nanoclusters: commensurate with concepts of polyoxometalate
 chemistry?
;
_journal_name_full               Chem.Commun.
_journal_page_first              1499
_journal_paper_doi               10.1039/c1cc14725k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C124 H222 Ce22 O88'
_chemical_formula_weight         6203.66
_chemical_name_systematic
;
?
;
_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                 91.474(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.045(3)
_cell_length_b                   18.2348(11)
_cell_length_c                   32.962(2)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      2.16
_cell_volume                     19855(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            64946
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    5.009
_exptl_absorpt_correction_T_max  0.6088
_exptl_absorpt_correction_T_min  0.2807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             11784
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.158
_refine_diff_density_min         -2.671
_refine_diff_density_rms         0.655
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1076
_refine_ls_number_reflns         14310
_refine_ls_number_restraints     682
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0896P)^2^+1826.1556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.2337
_reflns_number_gt                9013
_reflns_number_total             14310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14725k.txt
_cod_data_source_block           ym294a
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7107279