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_4107910
_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            'Ba0.41 Ca0.39 Fe1.25 Nd0.45 O3.25'
_chemical_formula_weight         258.71
_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               me
_audit_creation_date             2006-11-16T15:47
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-11-16T15:47  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            16
_cell_length_a                   5.56053(6)
_cell_length_b                   38.7107(4)
_cell_length_c                   5.58133(6)
_cell_volume                     1201.39(2)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 1.0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.6
_exptl_absorpt_correction_T_max  1.00127
_exptl_absorpt_correction_T_min  1.00127
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =    -0.12548E-02
Correction is refined.
;
_pd_block_id                     2006-11-16T15:47|IMMA_T_phase1|me||
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        59.995
_pd_meas_2theta_range_min        1.0
_pd_phase_name
'Imma : rt2a x 10a x rt2abig and Pmma : rt2a*3a*rt2abig'
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        59.98237
_pd_proc_2theta_range_min        0.98737
_pd_proc_info_datetime           2006-11-16T15:47:10
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    813.343     2:   -359.162     3:    8.29660     4:    15.2600    
      5:    63.0524     6:   -108.512     7:    124.022     8:   -159.138    
      9:    138.838    10:   -58.2924    11:   -13.5161    12:    22.1755    
     13:    9.87207    14:   -43.8258    15:    38.2455    16:   -14.1266    
;
_pd_proc_ls_prof_R_factor        0.0682
_pd_proc_ls_prof_wR_expected     0.0484
_pd_proc_ls_prof_wR_factor       0.0810
_refine_ls_goodness_of_fit_all   2.63
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_restraints     6
_refine_ls_R_Fsqd_factor         0.05181
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.551
_reflns_d_resolution_low         19.355
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              63
_reflns_limit_k_min              -64
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_total             5672
_cod_data_source_file            ja077762f-file006.cif
_cod_data_source_block           IMMA_T_publ
_cod_original_cell_volume        1201.394(25)
_cod_database_code               4107910
_cod_database_fobs_code          4107910
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000