Structure, Bonding, and Catalytic Activity of Monodisperse, Transition-Metal-Substituted CeO2 Nanoparticles.
Elias, Joseph S.; Risch, Marcel; Giordano, Livia; Mansour, Azzam N.; Shao-Horn, Yang; Journal of the American Chemical Society  (2014) 141126140831004–; doi:10.1021/ja509214d

data_4123034
_publ_section_title
;
 Structure, Bonding, and Catalytic Activity of Monodisperse,
 Transition-Metal-Substituted CeO2 Nanoparticles.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141126140831004
_journal_paper_doi               10.1021/ja509214d
_journal_year                    2014
_chemical_formula_sum            'C23 H26 Ce N7 Ni O13'
_chemical_formula_weight         807.34
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.0030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7345(7)
_cell_length_b                   17.2662(12)
_cell_length_c                   18.0756(12)
_cell_measurement_temperature    100(2)
_cell_volume                     3037.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            108351
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    2.174
_exptl_absorpt_correction_T_max  0.8119
_exptl_absorpt_correction_T_min  0.6125
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         9670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+1.4765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0425
_reflns_number_gt                8882
_reflns_number_total             9670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja509214d_si_002.cif
_cod_data_source_block           je20121002(1)_6_f
_cod_database_code               4123034