Fe~0.79~Si~0.07~B~0.14~ metallic glass gaskets for high-pressure research beyond 1Mbar
Dong, Weiwei; Glazyrin, Konstantin; Khandarkhaeva, Saiana; Fedotenko, Timofey; Bednarčík, Jozef; Greenberg, Eran; Dubrovinsky, Leonid; Dubrovinskaia, Natalia; Liermann, Hanns-Peter; Journal of Synchrotron Radiation 29 (2022) 1167–1179; doi:10.1107/S1600577522007573

data_1567506
_publ_section_title
;
 Fe~0.79~Si~0.07~B~0.14~ metallic glass gaskets for high-pressure research
 beyond 1Mbar
;
_journal_coeditor_code           OK5080SUP1
_journal_issue                   5
_journal_name_full               'Journal of Synchrotron Radiation'
_journal_page_first              1167
_journal_page_last               1179
_journal_paper_doi               10.1107/S1600577522007573
_journal_volume                  29
_journal_year                    2022
_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                   4.2510(2)
_cell_length_b                   4.2510(2)
_cell_length_c                   11.772(12)
_cell_measurement_pressure       103300000.00
_cell_measurement_reflns_used    84
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.32
_cell_measurement_theta_min      3.89
_cell_volume                     184.23(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'PE XRD1621 flat panel (scintillator)'
_diffrn_measured_fraction_theta_full 0.32
_diffrn_measured_fraction_theta_max 0.25
_diffrn_measurement_device       'one-circle diffractometer'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'step scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.2898
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            207
_diffrn_reflns_theta_full        14.44
_diffrn_reflns_theta_max         17.42
_diffrn_reflns_theta_min         3.91
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    6.2004
_exptl_crystal_description       'small shard'
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_refine_diff_density_max         1.07
_refine_diff_density_min         -0.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.66
_refine_ls_goodness_of_fit_ref   3.66
_refine_ls_number_constraints    0
_refine_ls_number_parameters     5
_refine_ls_number_reflns         42
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.0150
_refine_ls_shift/su_mean         0.0085
_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          0.1220
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                42
_reflns_number_total             47
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ok5080sup1.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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1567506.cif.
;
_cod_original_sg_symbol_Hall     '-R 3;-2"c'
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'B1 Fe1 O3'
_cod_database_code               1567506
_cod_database_fobs_code          1567506