#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/70/4327084.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_4327084
loop_
_publ_author_name
'Mihai Sturza'
'Sylvie Daviero-Minaud'
'Marielle Huvé'
'Nicolas Renaut'
'Nicolas Tiercelin'
'Olivier Mentré'
_publ_contact_author_address     'UCCS Lille France'
_publ_contact_author_email       olivier.mentre@ensc-lille.fr
_publ_contact_author_name        'Olivier Mentré'
_publ_section_title
;
 High Dilution of Anionic Vacancies in Sr0.8Ba0.2Fe(O,F)~2.5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12499
_journal_page_last               12507
_journal_paper_doi               10.1021/ic2014072
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Ba0.5 Fe2.5 O4.1 Sr2'
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   3.92688
_cell_length_b                   3.92688
_cell_length_c                   7.93329
_cell_volume                     122.334
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.22523
_diffrn_source                   'nuclear reactor'
_pd_meas_2theta_range_inc        0.050024
_pd_meas_2theta_range_max        121.05000
_pd_meas_2theta_range_min        4.60000
_pd_meas_number_of_points        2330
_pd_proc_2theta_range_inc        0.050024
_pd_proc_2theta_range_max        121.1473
_pd_proc_2theta_range_min        4.6973
_pd_proc_ls_prof_R_factor        2.6838
_pd_proc_ls_prof_wR_expected     1.2230
_pd_proc_ls_prof_wR_factor       3.6304
_pd_proc_wavelength              1.225230
_refine_ls_number_parameters     21
_refine_ls_number_reflns         153
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.3340
_cod_data_source_file            ic2014072_si_002.cif
_cod_data_source_block           pppppppppppppppp
_cod_original_cell_volume        122.33453
_cod_original_formula_sum        'Sr2 Ba0.5 Fe2.5 O4.1'
_cod_database_code               4327084
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       10.5568
_pd_proc_ls_prof_cwr_factor      9.2983
_pd_proc_ls_prof_cwr_expected    3.1323
_pd_proc_ls_prof_chi2            8.8120
_pd_proc_ls_prof_echi2           8.8887
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
-x,y,z
y,x,z
x,-y,z
-y,-x,z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
x,-y,-z
-y,-x,-z
-x,y,-z
y,x,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Sr1 0.50000 0.50000 0.2678(3) 0.0151(3) 1.00000 Uiso Sr
Ba1 0.50000 0.50000 0.2678(3) 0.0151(3) 0.25000 Uiso Ba
Fe1 0.00000 0.00000 0.00000 0.0348(6) 1.25000 Uiso Fe
Fe2 0.00000 0.00000 0.4776(4) 0.0080(5) 0.62500 Uiso Fe
O1 0.50000 0.00000 0.00000 0.0601(15) 1.061(12) Uiso O
O2 0.50000 0.00000 0.4756(4) 0.0097(7) 0.583(6) Uiso O
O3 0.00000 0.00000 0.2496(6) 0.0298(12) 0.958(13) Uiso O
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
Sr 0.70200 V.F._Sears_Neutron_News_3_26_(1992)
Ba 0.50700 V.F._Sears_Neutron_News_3_26_(1992)
Fe 0.94500 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
