Inverse Charge Transfer in the Quadruple Perovskite CaCu3Fe4O12.
Yamada, Ikuya; Murakami, Makoto; Hayashi, Naoaki; Mori, Shigeo; Inorganic chemistry 55 (2016) 1715–1719; doi:10.1021/acs.inorgchem.5b02623

data_4344870
_publ_section_title
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 Inverse Charge Transfer in the Quadruple Perovskite CaCu3Fe4O12.
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_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1715
_journal_page_last               1719
_journal_paper_doi               10.1021/acs.inorgchem.5b02623
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'Ca Cu2.79 Fe4.21 O12'
_chemical_formula_weight         644.472
_chemical_name_systematic        ' ?'
_space_group_IT_number           201
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      201
_symmetry_space_group_name_Hall  '-P 2ab 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.26256(7)
_cell_length_b                   7.26256(7)
_cell_length_c                   7.26256(7)
_cell_measurement_temperature    100
_cell_volume                     383.062(6)
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.419810
_diffrn_source                   synchrotron
_exptl_crystal_density_diffrn    5.5875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612.74
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        76.3300
_pd_meas_2theta_range_min        0.0000
_pd_meas_number_of_points        7634
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0100
_pd_proc_2theta_range_max        50.0000
_pd_proc_2theta_range_min        3.0000
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        0.04713
_pd_proc_ls_prof_wR_expected     0.06733
_pd_proc_ls_prof_wR_factor       0.06406
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_diff_density_max         0.1
_refine_diff_density_min         -0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.9513
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     30
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.01214
_refine_ls_R_Fsqd_factor         0.01214
_refine_ls_R_I_factor            0.01661
_refine_ls_shift/su_max          0.0
_refine_ls_weighting_details     1/<i>y</i>~i~
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic5b02623_si_002.cif
_cod_data_source_block           single_phase
_cod_original_sg_symbol_H-M      'P n -3'
_cod_database_code               4344870