Phenomenon of Conversion Polymorphism in Bi-Containing Metastable Perovskites
Khalyavin, Dmitry; Salak, Andrei; Frtman, Elena; Kotlyar, Oleksandr; Eardley, Edwin; Olekhnovich, N. M.; Pushkarev, Anatoli; Radyush, Yury; Fedorchenko, Alexey; Desnenko, Vladimir; Manuel, Pascal; Ding, Lei; Cizmar, Erik; Feher, Alexander; Chemical Communications  (2019) –; doi:10.1039/C9CC00472F

data_7123215
_publ_section_title
;
 Phenomenon of Conversion Polymorphism in Bi-Containing Metastable
 Perovskites
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00472F
_journal_year                    2019
_chemical_formula_moiety         'Bi6 Fe4.20 O18 Sc1.80'
_chemical_formula_sum            'Bi6 Fe4.2 O18 Sc1.8'
_chemical_formula_weight         1857.38
_chemical_name_systematic        ' ?'
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            1
_cell_length_a                   5.62949(10)
_cell_length_b                   5.62949(10)
_cell_length_c                   14.0273(4)
_cell_measurement_temperature    5
_cell_volume                     384.984(15)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      5
_diffrn_measurement_device_type  'WISH beamline, ISIS'
_diffrn_radiation_type           'TOF Neutron Diffraction'
_diffrn_source                   'spallation source'
_exptl_crystal_density_diffrn    8.012
_exptl_crystal_F_000             217.2
_pd_char_colour                  brown
_pd_instr_location               ' ?'
_pd_meas_2theta_fixed            121.6600
_pd_meas_2theta_range_inc        25.158762
_pd_meas_2theta_range_max        109083.48438
_pd_meas_2theta_range_min        7463.46338
_pd_meas_number_of_points        4122
_pd_meas_scan_method             tof
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.5202
_pd_proc_ls_prof_wR_expected     1.5726
_pd_proc_ls_prof_wR_factor       5.4059
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     43
_refine_ls_number_reflns         556
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.0960
_cod_data_source_file            c9cc00472f2.cif
_cod_data_source_block           nuclear
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        384.983(15)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Bi6 Fe4.20 O18 Sc1.80'
_cod_database_code               7123215
_pd_proc_ls_prof_cr_factor       15.3259
_pd_proc_ls_prof_cwr_factor      8.9057
_pd_proc_ls_prof_cwr_expected    2.5908
_pd_proc_ls_prof_chi2            11.8161
_pd_proc_ls_prof_echi2           14.8219