Crystal structure, phase transition and structural deformations in iron borate (Y~0.95~Bi~0.05~)Fe~3~(BO~3~)~4~ in the temperature range 90‒500K
Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Artemov, Vladimir V.; Zubavichus, Yan V.; Gudim, Irina A.; Bezmaterhykh, Leonard N.; Frolov, Kirill V.; Lyubutin, Igor S.; Acta Crystallographica Section B 74 (2018) –; doi:10.1107/S2052520618002962

data_2108218
_publ_section_title
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 Crystal structure, phase transition and structural deformations in iron
 borate (Y~0.95~Bi~0.05~)Fe~3~(BO~3~)~4~ in the temperature range 90--500K
;
_journal_coeditor_code           XK5046SUP1
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520618002962
_journal_volume                  74
_journal_year                    2018
_chemical_formula_analytical     'B4 Bi0.053 Fe3 O12 Y0.947'
_chemical_formula_iupac          'B4 Bi0.053 Fe3 O12 Y0.947'
_chemical_formula_moiety         'B4 Bi0.053 Fe3 O12 Y0.947'
_chemical_formula_structural     'B4 Bi0.053 Fe3 O12 Y0.947'
_chemical_formula_sum            'B4 Bi0.053 Fe3 O12 Y0.947'
_chemical_formula_weight         498
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.5191(1)
_cell_length_b                   9.5191(1)
_cell_length_c                   7.5517(1)
_cell_measurement_reflns_used    12858
_cell_measurement_temperature    295
_cell_measurement_theta_max      73.5250
_cell_measurement_theta_min      5.6060
_cell_volume                     592.607(12)
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0628
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56649
_diffrn_reflns_theta_full        74.27
_diffrn_reflns_theta_max         74.27
_diffrn_reflns_theta_min         4.28
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    13.542
_exptl_absorpt_correction_T_max  0.2807
_exptl_absorpt_correction_T_min  0.1908
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    4.1866
_exptl_crystal_description       Sphere
_exptl_crystal_F_000             706
_exptl_crystal_size_rad          0.09
_refine_diff_density_max         0.48
_refine_diff_density_min         -1.10
_refine_ls_abs_structure_details
'  3613 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.5060(12)
_refine_ls_extinction_coef       389(15)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    0.85
_refine_ls_goodness_of_fit_ref   0.67
_refine_ls_number_constraints    5
_refine_ls_number_parameters     97
_refine_ls_number_reflns         8029
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.0413
_refine_ls_shift/su_mean         0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0125
_refine_ls_wR_factor_ref         0.0141
_reflns_number_gt                3847
_reflns_number_total             8029
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            xk5046sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Sphere' changed to 'sphere'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/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        592.61(1)
_cod_database_code               2108218
_cod_database_fobs_code          2108218