Formation and characterization of an Al-rich metastable phase in the Al‒B phase diagram
Malkin, Alexander I.; Chernyshev, Vladimir V.; Ryazantseva, Alena A.; Vasiliev, Alexander L.; Nickolsky, Maximilian S.; Shiryaev, Andrei A.; Journal of Applied Crystallography 54 (2021) –; doi:10.1107/S1600576721005756

data_2300679
_publ_section_title
;
 Formation and characterization of an Al-rich metastable phase in the
 Al--B phase diagram
;
_journal_issue                   4
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S1600576721005756
_journal_volume                  54
_journal_year                    2021
_chemical_formula_moiety         'Al6.31 B4.94'
_chemical_formula_sum            'Al6.31 B4.94'
_chemical_formula_weight         223.65
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           'MRIA, SHELXL-97'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   18.3464(19)
_cell_length_b                   18.3464(19)
_cell_length_c                   8.9241(9)
_cell_measurement_reflns_used    860
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      59.99
_cell_measurement_theta_min      5.65
_cell_volume                     2601.3(5)
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'MRIA, SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  MRIA
_computing_structure_solution    'simulated annealing (Zhukov et al., 2001)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       Empyrean
_diffrn_radiation_source         'line-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Fine focus X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    9.835
_exptl_crystal_density_diffrn    2.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1921
_pd_block_diffractogram_id       Al-B
_pd_char_colour                  'dark grey'
_pd_char_particle_morphology     'no specific habit'
_pd_instr_location
;
A.N.Frumkin Institute of Physical Chemistry and Electrochemistry RAS,
Moscow
;
_pd_meas_2theta_range_inc        0.008
_pd_meas_2theta_range_max        119.995
_pd_meas_2theta_range_min        10.011
_pd_meas_number_of_points        13749
_pd_meas_scan_method             cont
_pd_prep_pressure                101
_pd_prep_temperature             295(2)
_pd_proc_2theta_range_inc        0.008
_pd_proc_2theta_range_max        119.995
_pd_proc_2theta_range_min        10.011
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'split-type pseudo-Voigt (Toraya, 1986)'
_pd_proc_ls_prof_R_factor        0.0331
_pd_proc_ls_prof_wR_expected     0.0263
_pd_proc_ls_prof_wR_factor       0.0432
_pd_proc_wavelength              1.5418
_pd_spec_mounting
; 
thin layer on the non-diffracting silicon plate
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.58
_refine_diff_density_rms         0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.537
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    13
_refine_ls_number_parameters     65
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.0870
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            jl5021sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' 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_cell_volume        2601.3(6)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2300679