Flux growth, structure refinement and Mössbauer studies of Fe<sub>1-</sub><sub>x</sub>Ga<sub>x</sub>BO<sub>3</sub> single crystals.
Smirnova, Ekaterina S.; Snegirev, Nikita I.; Lyubutin, Igor S.; Starchikov, Sergey S.; Artemov, Vladimir V.; Lyubutina, Marianna V.; Yagupov, Sergey V.; Strugatsky, Mark B.; Mogilenec, Yuliya A.; Seleznyova, Kira A.; Alekseeva, Olga A.; Acta crystallographica Section B, Structural science, crystal engineering and materials 76 (2020) 1100–1108; doi:10.1107/S2052520620014171

data_2312813
_publ_section_title
;
 Flux growth, structure refinement and M&#xf6;ssbauer studies of
 Fe<sub>1-</sub><sub>x</sub>Ga<sub>x</sub>BO<sub>3</sub> single crystals.
;
_journal_coeditor_code           YB5028SUP1
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              1100
_journal_page_last               1108
_journal_paper_doi               10.1107/S2052520620014171
_journal_volume                  76
_journal_year                    2020
_chemical_formula_sum            'B Fe O3'
_chemical_formula_weight         114.7
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.6212(10)
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_cell_length_c                   14.473(6)
_cell_measurement_reflns_used    4280
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      73.82
_cell_measurement_theta_min      5.8
_cell_volume                     267.67(14)
_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 0.99
_diffrn_measured_fraction_theta_max 0.99
_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  0.042
_diffrn_reflns_av_unetI/netI     0.02
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            7817
_diffrn_reflns_theta_full        74.43
_diffrn_reflns_theta_max         74.43
_diffrn_reflns_theta_min         5.82
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.053
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    4.2677
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.47
_refine_diff_density_min         -1.78
_refine_ls_extinction_coef       11300(400)
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.03
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_number_constraints    0
_refine_ls_number_parameters     11
_refine_ls_number_reflns         624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.0387
_refine_ls_shift/su_mean         0.0169
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000324F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0247
_refine_ls_wR_factor_ref         0.0256
_reflns_number_gt                519
_reflns_number_total             624
_reflns_threshold_expression     I>3\s(I)
_publcif_datablock.id            {ebab96a2-c00b-48eb-b1df-f25f2f789ae3}
_cod_data_source_file            yb5028sup1.cif
_cod_data_source_block           FeBO3
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2312813
_cod_database_fobs_code 2312813