Crystal structure refinement, low- and high-temperature X-ray diffraction and Mössbauer spectroscopy study of the oxoborate ludwigite from the Iten'yurginskoe deposit.
Biryukov, Yaroslav P.; Zinnatullin, Almaz L.; Levashova, Irina O.; Shablinskii, Andrey P.; Bubnova, Rimma S.; Vagizov, Farit G.; Ugolkov, Valery L.; Filatov, Stanislav K.; Pekov, Igor V.; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) –; doi:10.1107/S2052520623006455

data_2312283
_publ_section_title
;
 Crystal structure refinement, low- and high-temperature X-ray diffraction
 and M&#xf6;ssbauer spectroscopy study of the oxoborate ludwigite from the
 Iten'yurginskoe deposit.
;
_journal_coeditor_code           RA5133SUP1
_journal_issue                   5
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S2052520623006455
_journal_volume                  79
_journal_year                    2023
_chemical_formula_sum            'Al0.08 B Fe1.183 Mg1.737 O5'
_chemical_formula_weight         201.26
_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                   9.2532(14)
_cell_length_b                   12.3025(18)
_cell_length_c                   3.0256(5)
_cell_measurement_reflns_used    436
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.72
_cell_measurement_theta_min      3.98
_cell_volume                     344.43(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.9
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_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  0.1002
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2325
_diffrn_reflns_theta_full        31.13
_diffrn_reflns_theta_max         32.98
_diffrn_reflns_theta_min         3.98
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.345
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.881
_exptl_crystal_description       prism
_exptl_crystal_F_000             389
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.40
_refine_diff_density_min         -1.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.72
_refine_ls_goodness_of_fit_ref   1.53
_refine_ls_number_constraints    10
_refine_ls_number_parameters     60
_refine_ls_number_reflns         380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.0446
_refine_ls_shift/su_mean         0.0137
_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          0.0397
_refine_ls_wR_factor_ref         0.0434
_reflns_number_gt                272
_reflns_number_total             380
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ra5133sup1.cif
_cod_data_source_block           I
_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/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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_Hall     '-P -2xab;-2yab;-2z'
_cod_database_code               2312283