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_1569639
_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
;
_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            'Al0.28 B4 Bi0.07 Fe2.72 O12 Sm0.93'
_chemical_formula_weight         549.2
_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                   9.54430(10)
_cell_length_b                   9.54430(10)
_cell_length_c                   7.56320(10)
_cell_measurement_reflns_used    32501
_cell_measurement_temperature    220.00(10)
_cell_measurement_theta_max      74.57
_cell_measurement_theta_min      3.63
_cell_volume                     596.657(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_diffrn_ambient_temperature      220
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_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  0.0864
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       25
_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            73855
_diffrn_reflns_theta_full        75.48
_diffrn_reflns_theta_max         75.48
_diffrn_reflns_theta_min         3.65
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    13.29
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    4.585
_exptl_crystal_description       irregular
_exptl_crystal_F_000             761
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.99
_refine_diff_density_min         -1.14
_refine_ls_abs_structure_details
'  1286 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.036(6)
_refine_ls_extinction_coef       1100(40)
_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    7
_refine_ls_number_parameters     36
_refine_ls_number_reflns         2822
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.0480
_refine_ls_shift/su_mean         0.0066
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.000324I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0403
_reflns_number_gt                2801
_reflns_number_total             2822
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            S16-SmFeAlB-220K.cif
_cod_data_source_block           Al20-220K
_cod_depositor_comments
;
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.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        596.656(12)
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               1569639