Three-Coordinate Metal Centers in Extended Transition Metal Oxides
Amy Bowman; Mathieu Allix; Denis Pelloquin; Matthew J. Rosseinsky; Journal of the American Chemical Society 128 (2006) 12606–12607; doi:10.1021/ja064083g

data_4110938
_publ_contact_author_address
; 
    Department of Chemistry  
    University of Liverpool
    Liverpool L69 7ZD UK
;
_publ_contact_author_email       m.j.rosseinsky@liverpool.ac.uk
_publ_contact_author_fax         '(44) 151 7943587'
_publ_contact_author_name        'Matthew J. Rosseinsky'
_publ_contact_author_phone       '(44) 151 7943499'
_publ_section_title
;
 Three-Coordinate Metal Centers in Extended Transition Metal Oxides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12606
_journal_page_last               12607
_journal_paper_doi               10.1021/ja064083g
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'Co0.75 Fe0.75 La0.5 O3.78 Sr1.5'
_chemical_formula_weight         347.43
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_author_name               Amy
_audit_creation_date             2006-06-08T15:19
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-06-08T15:19  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            4
_cell_length_a                   3.82416(12)
_cell_length_b                   3.82416
_cell_length_c                   29.3269(12)
_cell_measurement_temperature    443
_cell_volume                     428.88(2)
_computing_structure_refinement  GSAS
_diffrn_measurement_device_type  'D20 ILL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.8885
_exptl_absorpt_correction_T_max  0.91993
_exptl_absorpt_correction_T_min  0.91877
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.26460E-01
Correction is not refined.
;
_exptl_crystal_density_diffrn    5.381
_pd_block_id
2006-06-08T15:19|FINAL_POST_FOURIER_F|Amy|D20_ILL
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  black
_pd_meas_2theta_range_inc        0.1
_pd_meas_2theta_range_max        154.9
_pd_meas_2theta_range_min        0.0
_pd_phase_name                   Sr3LaFe1.5Co1.5O7.5
_pd_proc_2theta_range_inc        0.1
_pd_proc_2theta_range_max        154.4924
_pd_proc_2theta_range_min        -0.4076
_pd_proc_info_datetime           2006-06-08T15:19:53
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    607.560     2:   -62.5850     3:   -9.69350     4:   -11.5373    
      5:   -1.55479     6:   -4.75016    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.09594  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.75963, Max=   1.14736
;
_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 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0298
_pd_proc_ls_prof_wR_expected     0.0372
_pd_proc_ls_prof_wR_factor       0.0377
_refine_ls_goodness_of_fit_all   1.03
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.07703
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.009
_reflns_d_resolution_low         7.332
_reflns_limit_h_max              3
_reflns_limit_h_min              0
_reflns_limit_k_max              2
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_total             99
_cod_data_source_file            ja064083gsi20060609_015619.cif
_cod_data_source_block           FINAL_POST_FOURIER_F_publ
_cod_original_cell_volume        428.88(4)
_cod_original_formula_sum        'Co0.75 Fe0.75 La0.50 O3.78 Sr1.50'
_cod_database_code               4110938
_cod_database_fobs_code          4110938
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000