Crystal structure, absolute configuration and characteristic temperatures of SmFe~3~(BO~3~)~4~ in the temperature range 11–400K
Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Yapaskurt, Vasily O.; Lyubutina, Marianna V.; Frolov, Kirill V.; Lyubutin, Igor S.; Gudim, Irina A.; Acta Crystallographica Section B 78 (2022) –; doi:10.1107/S2052520622003948

data_2108993
_publ_section_title
;
 Crystal structure, absolute configuration and characteristic temperatures
 of SmFe~3~(BO~3~)~4~ in the temperature range 11--400K
;
_journal_coeditor_code           XK5093
_journal_issue                   '3 Part 2'
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520622003948
_journal_volume                  78
_journal_year                    2022
_chemical_formula_sum            'B4 Fe3 O12 Sm'
_chemical_formula_weight         553.1
_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_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                   9.56650(10)
_cell_length_b                   9.56650(10)
_cell_length_c                   7.59110(10)
_cell_measurement_reflns_used    19924
_cell_measurement_temperature    293
_cell_measurement_theta_max      73.74
_cell_measurement_theta_min      5.59
_cell_volume                     601.647(12)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_structure_solution
;
JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0628
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku 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  0.0297
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20799
_diffrn_reflns_theta_full        74.15
_diffrn_reflns_theta_max         74.15
_diffrn_reflns_theta_min         4.26
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    12.609
_exptl_absorpt_correction_T_max  0.2083
_exptl_absorpt_correction_T_min  0.109
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
(JANA2006; Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    4.5799
_exptl_crystal_description       Sphere
_exptl_crystal_F_000             768
_exptl_crystal_size_rad          0.13
_refine_diff_density_max         1.12
_refine_diff_density_min         -1.32
_refine_ls_abs_structure_details ' 1259 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.397(4)
_refine_ls_extinction_coef       178E1(5)
_refine_ls_extinction_method
;
B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
;
_refine_ls_goodness_of_fit_gt    1.02
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_number_constraints    0
_refine_ls_number_parameters     36
_refine_ls_number_reflns         2770
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0091
_refine_ls_R_factor_gt           0.0091
_refine_ls_shift/su_max          0.0466
_refine_ls_shift/su_mean         0.0076
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0263
_refine_ls_wR_factor_ref         0.0263
_reflns_number_gt                2770
_reflns_number_total             2770
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            xk5093sup1.cif
_cod_data_source_block           Sample7_1_NoBi
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_original_formula_sum        'Sm Fe3 B4 O12'
_cod_database_code               2108993
_cod_database_fobs_code 2108993