X-ray diffraction and Mössbauer spectroscopy study of oxoborate azoproite (Mg,Fe^2+^)~2~(Fe^3+^,Ti,Mg,Al)O~2~(BO~3~): an <i>in situ</i> temperature-dependent investigation (5 {łeq} <i>T</i> {łeq} 1650K)
Biryukov, Yaroslav P.; Zinnatullin, Almaz L.; Levashova, Irina O.; Shablinskii, Andrey P.; Cherosov, Mikhail A.; Bubnova, Rimma S.; Vagizov, Farit G.; Krzhizhanovskaya, Maria G.; Filatov, Stanislav K.; Shilovskikh, Vladimir V.; Pekov, Igor V.; Acta Crystallographica Section B 78 (2022) –; doi:10.1107/S2052520622009349

data_2109076
_publ_section_title
;
 X-ray diffraction and M\"ossbauer spectroscopy study of oxoborate
 azoproite (Mg,Fe^2+^)~2~(Fe^3+^,Ti,Mg,Al)O~2~(BO~3~): an <i>in situ</i>
 temperature-dependent investigation (5 {\/leq} <i>T</i> {\/leq} 1650K)
;
_journal_coeditor_code           RA5118SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520622009349
_journal_volume                  78
_journal_year                    2022
_chemical_formula_sum            'Al0.1 B Fe0.45 Mg2.15 O5 Ti0.3'
_chemical_formula_weight         185.3
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2460(14)
_cell_length_b                   12.2731(18)
_cell_length_c                   3.0092(5)
_cell_measurement_reflns_used    3926
_cell_measurement_temperature    293
_cell_measurement_theta_max      35.54
_cell_measurement_theta_min      2.76
_cell_volume                     341.48(9)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            5341
_diffrn_reflns_theta_full        35.56
_diffrn_reflns_theta_max         35.76
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    3.134
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Krause et al., 2015)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.6034
_exptl_crystal_description       prism
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.02
_refine_ls_goodness_of_fit_ref   2.76
_refine_ls_number_constraints    24
_refine_ls_number_parameters     59
_refine_ls_number_reflns         872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.0366
_refine_ls_shift/su_mean         0.0059
_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          0.0679
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                715
_reflns_number_total             872
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ra5118sup1.cif
_cod_data_source_block           I
_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/rss-feeds/IUCr/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     '-P -2xab;-2yab;-2z'
_cod_original_formula_sum        'Al0.1 B1 Fe0.45 Mg2.15 O5 Ti0.3'
_cod_database_code               2109076