Crystal Structure of Bismuth-Containing Samarium Iron–Aluminium Borates Sm1−xBixFe3−yAly(BO3)4 (x = 0.05–0.07, y = 0–0.28) in the Temperature Range of 25–500 K
Smirnova, Ekaterina S.; Alekseeva, Olga A.; Artemov, Vladimir V.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Sidorova, Ekaterina V.; Frolov, Kirill V.; Gudim, Irina A.; Crystals 13 (2023) 1128–; doi:10.3390/cryst13071128

data_1569634
_publ_section_title
;
 Crystal Structure of Bismuth-Containing Samarium Iron--Aluminium Borates
 Sm1&#x2212;xBixFe3&#x2212;yAly(BO3)4 (x = 0.05--0.07, y = 0--0.28) in the
 Temperature Range of 25--500 K
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_journal_issue                   7
_journal_name_full               Crystals
_journal_page_first              1128
_journal_paper_doi               10.3390/cryst13071128
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'B4 Bi0.05 Fe3 O12 Sm0.95'
_chemical_formula_weight         556.1
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      155
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.56500(10)
_cell_length_b                   9.56500(10)
_cell_length_c                   7.58690(10)
_cell_measurement_reflns_used    18364
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      73.96
_cell_measurement_theta_min      4.24
_cell_volume                     601.125(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1745
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, EosS2 with high theta cut'
_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  0.0265
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20702
_diffrn_reflns_theta_full        74.34
_diffrn_reflns_theta_max         74.34
_diffrn_reflns_theta_min         3.64
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.353
_exptl_absorpt_correction_T_max  0.1975
_exptl_absorpt_correction_T_min  0.0972
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    4.6082
_exptl_crystal_description       Sphere
_exptl_crystal_F_000             771
_exptl_crystal_size_rad          0.13
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.88
_refine_ls_abs_structure_details
'  1253 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.480(4)
_refine_ls_extinction_coef       2460(50)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.01
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_number_constraints    2
_refine_ls_number_parameters     36
_refine_ls_number_reflns         2773
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0111
_refine_ls_R_factor_gt           0.0111
_refine_ls_shift/su_max          0.0467
_refine_ls_shift/su_mean         0.0044
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0149
_refine_ls_wR_factor_ref         0.0149
_reflns_number_gt                2773
_reflns_number_total             2773
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            S1-SmFe_Al0.cif
_cod_data_source_block           Al0
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_absorpt_correction_type' value 'Sphere' was changed
to 'sphere' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               1569634