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_2108217
_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
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_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 Bi0.056 Fe3 O12 Y0.944'
_chemical_formula_iupac          'B4 Bi0.056 Fe3 O12 Y0.944'
_chemical_formula_moiety         'B4 Bi0.056 Fe3 O12 Y0.944'
_chemical_formula_structural     'B4 Bi0.056 Fe3 O12 Y0.944'
_chemical_formula_sum            'B4 Bi0.056 Fe3 O12 Y0.944'
_chemical_formula_weight         498.4
_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                   9.5161(1)
_cell_length_b                   9.5161(1)
_cell_length_c                   7.5441(1)
_cell_measurement_reflns_used    22254
_cell_measurement_temperature    90
_cell_measurement_theta_max      73.8200
_cell_measurement_theta_min      5.6100
_cell_volume                     591.638(12)
_diffrn_ambient_temperature      90
_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  0.0415
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60809
_diffrn_reflns_theta_full        74.18
_diffrn_reflns_theta_max         74.18
_diffrn_reflns_theta_min         4.28
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    13.609
_exptl_absorpt_correction_T_max  0.2802
_exptl_absorpt_correction_T_min  0.1903
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    4.1965
_exptl_crystal_description       Sphere
_exptl_crystal_F_000             706
_exptl_crystal_size_rad          0.09
_refine_diff_density_max         0.82
_refine_diff_density_min         -1.51
_refine_ls_abs_structure_details
'  3680 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.5101(10)
_refine_ls_extinction_coef       380(20)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.14
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_number_constraints    5
_refine_ls_number_parameters     97
_refine_ls_number_reflns         8103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.0440
_refine_ls_shift/su_mean         0.0057
_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          0.0138
_refine_ls_wR_factor_ref         0.0140
_reflns_number_gt                5808
_reflns_number_total             8103
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            xk5046sup1.cif
_cod_data_source_block           I
_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        591.64(1)
_cod_database_code               2108217
_cod_database_fobs_code          2108217