Solid Solution Precursors to Gadolinia-Doped Ceria Prepared via a Low-Temperature Solution Route
Go, Yong Bok; Jacobson, Allan J.; Chemistry of Materials 19 (2007) 4702–; doi:10.1021/cm071310k

data_4001401
_publ_section_title
;
 Solid Solution Precursors to Gadolinia-Doped Ceria Prepared via a
 Low-Temperature Solution Route
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4702
_journal_paper_doi               10.1021/cm071310k
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C3 H16 Ce1.8 Gd0.2 O17'
_chemical_formula_weight         607.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c 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            4
_cell_length_a                   8.9475(6)
_cell_length_b                   9.5099(7)
_cell_length_c                   16.9616(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1443.26(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SIEMENS SMART/CCD'
_diffrn_measurement_method       'narrow frame'
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8380
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    6.606
_exptl_absorpt_correction_T_max  'Tmin/Tmax ratio 0.8576'
_exptl_absorpt_correction_T_min  'Tmin/Tmax ratio 0.8576'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             1149
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.00023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1784
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0085P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0353
_refine_ls_wR_factor_ref         0.0388
_reflns_number_gt                1093
_reflns_number_total             1784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm071310ksi20070514_012835.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P ccn'
_cod_original_formula_sum        'C3 H16 Ce1.80 Gd0.20 O17'
_cod_database_code               4001401