Novel Open-Framework Material: Cerium Oxyfluoride with CeO~6~F~2~ Dodecahedron
Yu, Ranbo; Wang, Dan; Kumada, Nobuhiro; Kinomura, Nobukazu; Chemistry of Materials 12 (2000) 3527–3529; doi:10.1021/cm0003830

data_4000024
_publ_section_title
;
 Novel Open-Framework Material: Cerium Oxyfluoride with CeO~6~F~2~ Dodecahedron
;
_journal_coden_ASTM              CMATEX
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3527
_journal_page_last               3529
_journal_paper_doi               10.1021/cm0003830
_journal_volume                  12
_journal_year                    2000
_chemical_formula_moiety         'H67.50 Ce9 F18 N10.50 O27 '
_chemical_formula_sum            'Ce9 F18 H67.5 N10.5 O27'
_chemical_formula_weight         2250.14
_chemical_melting_point          ?
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.252(8)
_cell_length_b                   15.2516
_cell_length_c                   10.749(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      11.5
_cell_volume                     2165(1)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SAPI91
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4257
_diffrn_reflns_theta_full        44.96
_diffrn_reflns_theta_max         44.96
_diffrn_standards_decay_%        2.10
_diffrn_standards_interval_count 500
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.414
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.33
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.900
_refine_ls_hydrogen_treatment    ?
_refine_ls_number_parameters     67
_refine_ls_number_reflns         2466
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.9595
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                2466
_reflns_number_total             3971
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            cm0003830.cif
_cod_data_source_block           YU-1
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'H67.50 Ce9 F18 N10.50 O27 '
_cod_database_code               4000024