#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/32/4313211.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_4313211
loop_
_publ_author_name
'Patrick M. Woodward'
'Pavel Karen'
_publ_section_title
;
 Mixed Valence in YBaFe2O5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1121
_journal_page_last               1129
_journal_paper_doi               10.1021/ic026022z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            Cu
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.5933(4)
_cell_length_b                   3.5933
_cell_length_c                   3.5933
_cell_volume                     46.396(5)
_computing_structure_refinement  GSAS
_pd_block_id                     |PHASE_4||
_pd_phase_name                   Copper
_refine_ls_goodness_of_fit_all   1.38
_refine_ls_number_parameters     49
_refine_ls_shift/esd_max         2.28
_refine_ls_shift/esd_mean        0.06
_cod_data_source_file            ic026022z_s1_12.cif
_cod_data_source_block           Y500_300_phase_4
_cod_database_code               4313211
_cod_database_fobs_code          4313211
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loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
CU1 0.0 0.0 0.0 1.0 Uiso -0.002(4) 4
loop_
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_atom_type_number_in_cell
CU 4.0
loop_
_cod_related_entry_id
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1 ChemSpider 22414
