Modular Construction of Oxide Structures-Compositional Control of Transition Metal Coordination Environments
Christophe Tenailleau; Mathieu Allix; John B. Claridge; Maryvonne Hervieu; Michael F. Thomas; James P. Hirst; Matthew J. Rosseinsky; Journal of the American Chemical Society 130 (2008) 7570–7583; doi:10.1021/ja077762f

data_4107896
_publ_section_title
;
 Modular Construction of Oxide Structures-Compositional Control of
 Transition Metal Coordination Environments
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7570
_journal_page_last               7583
_journal_paper_doi               10.1021/ja077762f
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'Ba Fe2 O4'
_chemical_formula_weight         313.03
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'B -2 -2b'
_symmetry_space_group_name_H-M   'B b 21 m'
_audit_author_name               'Jamie Hirst'
_audit_creation_date             2006-07-11T09:08
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-07-11T09:08  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   18.99784
_cell_length_b                   5.38025
_cell_length_c                   8.43848
_cell_volume                     862.523
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.505
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.788965
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id
2006-07-11T09:08|JHCT5_4_NI_DISORDER__phase2|Jamie_Hirst||
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.008
_pd_meas_2theta_range_max        129.996
_pd_meas_2theta_range_min        8.004
_pd_phase_name                   'BaFe2O4 - Mitsuda H'
_pd_proc_2theta_range_inc        0.008
_pd_proc_2theta_range_max        129.996
_pd_proc_2theta_range_min        8.004
_pd_proc_info_datetime           2006-07-11T09:08:43
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 24 terms.
 Shifted Chebyshev function of 1st kind
      1:    354.010     2:   -268.505     3:    193.146     4:   -122.786    
      5:    73.3192     6:   -40.2206     7:    22.1352     8:   -10.2599    
      9:    3.90332    10:    1.09705    11:   -4.23939    12:    3.40897    
     13:   -2.89869    14:    2.63859    15:   -2.41094    16:    1.57220    
     17:  -0.491272    18:    1.25171    19:   -1.19284    20:   0.421003    
     21:  -3.132510E-0222:   0.826562    23:  -0.232608    24:   0.350957    
;
_pd_proc_ls_prof_R_factor        0.0393
_pd_proc_ls_prof_wR_expected     0.0428
_pd_proc_ls_prof_wR_factor       0.0476
_refine_ls_goodness_of_fit_all   1.11
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.08315
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.988
_reflns_d_resolution_low         11.689
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              0
_reflns_number_total             240
_cod_data_source_file            ja077762f-file007_2.cif
_cod_data_source_block           JHCT5_4_NI_DISORDER__phase_2
_cod_original_cell_volume        862.52319
_cod_database_code               4107896
_cod_database_fobs_code          4107896
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000