#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:51:35 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178966 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/95/4119595.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4119595
loop_
_publ_author_name
'Hidenobu Etani'
'Ikuya Yamada'
'Kenya Ohgushi'
'Naoaki Hayashi'
'Yoshihiro Kusano'
'Masaichiro Mizumaki'
'Jungeun Kim'
'Naruki Tsuji'
'Ryoji Takahashi'
'Norimasa Nishiyama'
'Toru Inoue'
'Tetsuo Irifune'
'Mikio Takano'
_publ_section_title
;
 Suppression of Intersite Charge Transfer in Charge-Disproportionated
 Perovskite YCu3Fe4O12
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6100
_journal_page_last               6106
_journal_paper_doi               10.1021/ja312015j
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'Cu3 Fe4 O12 Y'
_chemical_formula_weight         694.917
_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                   7.2916(1)
_cell_length_b                   7.2916(1)
_cell_length_c                   7.2916(1)
_cell_volume                     387.676(9)
_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     0.499400
_diffrn_source                   synchrotron
_exptl_crystal_density_diffrn    5.9531
_exptl_crystal_F_000             652.00
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        76.1300
_pd_meas_2theta_range_min        0.0100
_pd_meas_number_of_points        7613
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0100
_pd_proc_2theta_range_max        40.0000
_pd_proc_2theta_range_min        5.0000
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        0.02272
_pd_proc_ls_prof_wR_expected     0.03831
_pd_proc_ls_prof_wR_factor       0.03202
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_diff_density_max         0.0
_refine_diff_density_min         0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.8360
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     30
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.01380
_refine_ls_R_Fsqd_factor         0.01363
_refine_ls_R_I_factor            0.00815
_refine_ls_shift/su_max          0.0
_refine_ls_weighting_details     1/yi
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja312015j_si_002_1.cif
_cod_data_source_block           single_phase
_cod_original_cell_volume        387.68(1)
_cod_original_sg_symbol_H-M      'P n -3'
_cod_database_code               4119595
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 -x+1/2,y,-z+1/2
4 x,-y+1/2,-z+1/2
5 z,x,y
6 z,-x+1/2,-y+1/2
7 -z+1/2,-x+1/2,y
8 -z+1/2,x,-y+1/2
9 y,z,x
10 -y+1/2,z,-x+1/2
11 y,-z+1/2,-x+1/2
12 -y+1/2,-z+1/2,x
13 -x,-y,-z
14 x+1/2,y+1/2,-z
15 x+1/2,-y,z+1/2
16 -x,y+1/2,z+1/2
17 -z,-x,-y
18 -z,x+1/2,y+1/2
19 z+1/2,x+1/2,-y
20 z+1/2,-x,y+1/2
21 -y,-z,-x
22 y+1/2,-z,x+1/2
23 -y,z+1/2,x+1/2
24 y+1/2,z+1/2,-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Y1 0.25 0.25 0.25 1 2 a Uiso 0.0020(5) y
Cu1 0.25 0.75 0.75 1 6 d Uiso 0.0028(3) Cu
Fe11 0.5 0.5 0.5 1 4 c Uiso 0.0010(2) Fe
Fe12 0 0 0 1 4 b Uiso 0.0010(2) Fe
O1 0.245(2) 0.4256(4) 0.5515(3) 1 24 h Uiso 0.0015(7) O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Y Y3+ -0.1259 1.9956 'International Tables for Crystallography, Vol. C'
Cu Cu2+ 0.2412 0.6721 'International Tables for Crystallography, Vol. C'
Fe Fe3+ 0.2092 0.4412 'International Tables for Crystallography, Vol. C'
O O- 0.0010 0.0028 'International Tables for Crystallography, Vol. C'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Fe11 Fe12 Y1 0 1_555 1_555
Fe11 Fe12 Cu1 22.0017 1_555 1_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O1 2.544(3) 1_555
Y1 O1 2.544(3) 2_555
Y1 O1 2.544(3) 3_555
Y1 O1 2.544(3) 4_555
Y1 O1 2.544(3) 5_555
Y1 O1 2.544(3) 6_555
Y1 O1 2.544(3) 7_555
Y1 O1 2.544(3) 8_555
Y1 O1 2.544(3) 9_555
Y1 O1 2.544(3) 10_555
Y1 O1 2.544(3) 11_555
Y1 O1 2.544(3) 12_555
Cu1 O1 1.933(2) 20_465
Cu1 O1 1.933(2) 19_456
Cu1 O1 1.933(2) 18_655
Cu1 O1 1.933(2) 17_666
Cu1 O1 2.773(3) 1_555
Cu1 O1 2.773(3) 2_565
Cu1 O1 2.773(3) 3_556
Cu1 O1 2.773(3) 4_566
Fe11 O1 1.97(1) 1_555
Fe11 O1 1.97(1) 5_555
Fe11 O1 1.97(1) 9_555
Fe11 O1 1.97(1) 13_666
Fe11 O1 1.97(1) 17_666
Fe11 O1 1.97(1) 21_666
Fe12 O1 1.91(1) 4_555
Fe12 O1 1.91(1) 8_555
Fe12 O1 1.91(1) 12_555
Fe12 O1 1.91(1) 24_445
Fe12 O1 1.91(1) 20_454
Fe12 O1 1.91(1) 16_544
O1 Fe12 1.91(1) 4_555
O1 Cu1 1.933(2) 21_666
O1 Fe11 1.97(1) 1_555
O1 Y1 2.544(3) 1_555
O1 O1 2.562(5) 2_555
O1 O1 2.66(2) 7_555
O1 O1 2.66(2) 10_555
O1 O1 2.73(2) 22_465
O1 O1 2.73(2) 19_456
O1 O1 2.75(1) 5_555
O1 O1 2.75(1) 9_555
O1 Cu1 2.773(3) 1_555
O1 O1 2.83(2) 17_666
O1 O1 2.83(2) 21_666
O1 O1 2.896(5) 3_556
