Study of the Structural, Electronic, and Magnetic Properties of the Barium-Rich Iron(IV) Oxides, Ba2FeO4 and Ba3FeO5
James L. Delattre; Angelica M. Stacy; Victor G. Young,; Gary J. Long; Raphaël Hermann; Fernande Grandjean; Inorganic Chemistry 41 (2002) 2834–2838; doi:10.1021/ic0113247

data_4318034
_publ_contact_author
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    James L. Delattre
    Angelica M. Stacy
    Department of Chemistry
    University of California
    Berkeley CA 94720 USA
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_publ_contact_author_email       astacy@socrates.berkeley.edu
_publ_contact_author_phone       '510 642 3450'
_publ_section_title
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 Study of the Structural, Electronic, and Magnetic Properties of the
 Barium-Rich Iron(IV) Oxides, Ba2FeO4 and Ba3FeO5
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2834
_journal_page_last               2838
_journal_paper_doi               10.1021/ic0113247
_journal_volume                  41
_journal_year                    2002
_chemical_formula_analytical     'Ba3 Fe O5'
_chemical_formula_moiety         'Ba3 Fe O5'
_chemical_formula_structural     'Ba3 O FeO4'
_chemical_formula_sum            'Ba3 Fe O5'
_chemical_formula_weight         547.87
_chemical_name_common            'barium iron oxide'
_chemical_name_systematic        'Barium Iron Oxide (3/1/5)'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3012(10)
_cell_length_b                   8.1506(8)
_cell_length_c                   7.6113(8)
_cell_measurement_reflns_used    157
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.27
_cell_measurement_theta_min      3.5
_cell_volume                     639.05(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3939
_diffrn_reflns_theta_max         34.53
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    20.407
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   xprep
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.694
_exptl_crystal_description       needles
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.805
_refine_diff_density_min         -2.866
_refine_diff_density_rms         0.810
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.184
_refine_ls_goodness_of_fit_obs   1.259
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_restrained_S_obs      1.259
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_obs          0.0471
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1025
_refine_ls_wR_factor_obs         0.0925
_reflns_number_observed          1004
_reflns_number_total             1377
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0113247_2.cif
_cod_data_source_block           Ba3FeO5
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4318034