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_4107895
_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            'Ba0.81 Ca0.78 Fe2.5 Nd0.91 O6.43'
_chemical_formula_weight         516.38
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_audit_author_name               'J B Claridge'
_audit_creation_date             2006-07-11T13:11
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-07-11T13:11  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                   5.58392(17)
_cell_length_b                   38.9909(11)
_cell_length_c                   5.61065(18)
_cell_volume                     1221.56(6)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.59432
_exptl_absorpt_correction_T_max  0.99994
_exptl_absorpt_correction_T_min  0.99994
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.23465E-04
Correction is not refined.
;
_pd_block_id                     2006-07-11T13:11|FINAL|J_B_Claridge|D2B
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        159.9
_pd_meas_2theta_range_min        0.1
_pd_phase_name
'from C:/Documents and Settings/Titia.LEGOUPILOU/Bureau/John 10L re'
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        160.0385
_pd_proc_2theta_range_min        0.2385
_pd_proc_info_datetime           2006-07-11T13:11:28
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 18 terms.
 Shifted Chebyshev function of 1st kind
      1:    310.382     2:   -52.7215     3:    66.9665     4:   -3.99233    
      5:    10.0767     6:   -3.48285     7:    6.54671     8:   -1.32499    
      9:   -1.24653    10:   -1.66635    11:   -1.04321    12:    3.87201    
     13:    1.39639    14:   -3.20318    15:    7.46634    16:   0.230802    
     17:   -3.89285    18:    4.25531    
;
_pd_proc_ls_peak_cutoff          0.00050
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0005 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0382
_pd_proc_ls_prof_wR_expected     0.0169
_pd_proc_ls_prof_wR_factor       0.0539
_refine_ls_goodness_of_fit_all   3.23
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.09473
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.822
_reflns_d_resolution_low         6.498
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              48
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_total             655
_cod_data_source_file            ja077762f-file004.cif
_cod_data_source_block           FINAL_publ
_cod_original_cell_volume        1221.56(5)
_cod_original_formula_sum        'Ba0.81 Ca0.78 Fe2.50 Nd0.91 O6.43'
_cod_database_code               4107895
_cod_database_fobs_code          4107895
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000