Nonstoichiometry, Structure, and Electrical Properties of "SrPrO~3~"
Thundathil, Mary A.; Jones, Camille Y.; Snyder, G. Jeffrey; Haile, Sossina M.; Chemistry of Materials 17 (2005) 5146–5154; doi:10.1021/cm050895k

data_4000617
_publ_section_title
;
 Nonstoichiometry, Structure, and Electrical Properties of "SrPrO~3~"
;
_journal_coden_ASTM              CMATEX
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5146
_journal_page_last               5154
_journal_paper_doi               10.1021/cm050895k
_journal_volume                  17
_journal_year                    2005
_chemical_formula_sum            'O Pr0.33 Sr0.32'
_chemical_formula_weight         91.10
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b n m'
_audit_author_name               mary
_audit_creation_date             2004-06-07T16:29
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2004-06-07T16:29  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            12
_cell_length_a                   5.97469(17)
_cell_length_b                   6.11883(17)
_cell_length_c                   8.53249(24)
_cell_volume                     311.93158
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.5398
_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                     2004-06-07T16:29|SRPRO3_80K_PBNM|mary|1
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        167.95
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        3300
_pd_phase_name                   SrPrO3_300K
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        167.9933
_pd_proc_2theta_range_min        3.0433
_pd_proc_info_datetime           2004-06-07T16:29:39
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 14 terms.
 Shifted Chebyshev function of 1st kind
      1:    129.690     2:   -19.8403     3:    26.9325     4:    4.65874    
      5:    6.62281     6:   -1.85601     7:    4.64037     8:   -2.60379    
      9:    3.50988    10:   0.618197    11:   0.794745    12:  -0.423208    
     13:    1.69707    14:   -1.71819    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 1 with   6 terms
 Profile coefficients for Simpson's rule integration of Gaussian function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 Cooper & Sayer, J. Appl. Cryst., 8, 615-618 (1975).
 Thomas, J. Appl. Cryst., 10, 12-13(1977).
 #1(U)    =  336.822 #2(V)    = -348.014 #3(W)    =  209.563
 #4(asym) =  -0.3932 #5(F1)   =    0.000 #6(F2)   =    0.000
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0314
_pd_proc_ls_prof_wR_expected     0.0342
_pd_proc_ls_prof_wR_factor       0.0397
_pd_proc_number_of_points        3300
_refine_ls_goodness_of_fit_all   1.17
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.04961
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.782
_reflns_d_resolution_low         4.894
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_observed          349
_cod_data_source_file            cm050895ksi20050629_010526.cif
_cod_data_source_block           SRPRO3_80K_PBNM_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (45 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4000617
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000