High-temperature structural evolution of hexagonal multiferroic YMnO~3~ and YbMnO~3~
Jeong, Il-Kyoung; Hur, N.; Proffen, Th.; Journal of Applied Crystallography 40 (2007) 730–734; doi:10.1107/S0021889807025101

data_2300161
_publ_section_title
;
 High-temperature structural evolution of hexagonal multiferroic
 YMnO~3~ and YbMnO~3~
;
_journal_coeditor_code           KO5041
_journal_issue                   4
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              730
_journal_page_last               734
_journal_paper_doi               10.1107/S0021889807025101
_journal_volume                  40
_journal_year                    2007
_chemical_formula_sum            'Mn O3 Y'
_chemical_formula_weight         191.84
_chemical_name_systematic        ' ?'
_space_group_IT_number           185
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_audit_creation_date             2007-02-03T15:41
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2007-02-03T15:41  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   6.22215(8)
_cell_length_b                   6.22215
_cell_length_c                   11.37072(16)
_cell_volume                     381.241(7)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_exptl_absorpt_correction_T_max  0.96858
_exptl_absorpt_correction_T_min  0.84347
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.19775E-01
Correction is refined.
;
_pd_block_id                     2007-02-03T15:41|YMO-1000K|ymno3-1000k|1
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_fixed            148.
_pd_meas_number_of_points        4888
_pd_phase_name                   'YMnO3 1000K'
_pd_proc_info_datetime           2007-02-03T15:41:34
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 15 terms.
 Linear interpolation
      1:   0.269324     2:   0.258212     3:   0.242578     4:   0.242548    
      5:   0.236113     6:   0.241551     7:   0.246771     8:   0.254022    
      9:   0.271245    10:   0.258747    11:   0.318729    12:   0.300540    
     13:   0.348946    14:   0.329324    15:   0.313133    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
 TOF Profile function number 1 with  12 terms
 Profile coefficients for Von Dreele,
 Jorgensen & Windsor convolution function
  J. Appl. Cryst., 15,581-589(1982)
  Modified by Von Dreele - unpublished (1983).
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0202
_pd_proc_ls_prof_wR_expected     0.0120
_pd_proc_ls_prof_wR_factor       0.0280
_pd_proc_number_of_points        4888
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.34
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.13213
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.500
_reflns_d_resolution_low         2.729
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_total             608
_cod_data_source_file            ko5041.cif
_cod_data_source_block           YMO-1000K
_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 (56
times).

'_geom_angle_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 (100 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 (56
times).

'_geom_angle_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 (100 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        381.241(12)
_cod_database_code               2300161
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000