Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition
Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620013566

data_2108722
_publ_section_title
;
 Fine details of crystal structure and atomic vibrations in YbB~12~ with a
 metal--insulator transition
;
_journal_coeditor_code           DK5102SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620013566
_journal_volume                  76
_journal_year                    2020
_chemical_formula_sum            'B12 Yb'
_chemical_formula_weight         302.8
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.4598(2)
_cell_length_b                   7.4598(2)
_cell_length_c                   7.45980(10)
_cell_measurement_reflns_used    7463
_cell_measurement_temperature    88.0(10)
_cell_measurement_theta_max      73.78
_cell_measurement_theta_min      4.71
_cell_volume                     415.128(17)
_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      88
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1745
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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  0.0382
_diffrn_reflns_av_unetI/netI     0.0034
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10669
_diffrn_reflns_theta_full        74.2
_diffrn_reflns_theta_max         74.2
_diffrn_reflns_theta_min         4.73
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    22.351
_exptl_absorpt_correction_T_max  0.221
_exptl_absorpt_correction_T_min  0.02
_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            black
_exptl_crystal_density_diffrn    4.8442
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.112
_refine_diff_density_max         1.16
_refine_diff_density_min         -1.63
_refine_ls_extinction_coef       7100(200)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.03
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_number_constraints    0
_refine_ls_number_parameters     7
_refine_ls_number_reflns         267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0099
_refine_ls_R_factor_gt           0.0099
_refine_ls_shift/su_max          0.0025
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000169F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0133
_refine_ls_wR_factor_ref         0.0133
_reflns_number_gt                267
_reflns_number_total             267
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5102sup1.cif
_cod_data_source_block           85K
_cod_original_formula_sum        'B12 Yb1'
_cod_database_code               2108722
_publcif_datablock.id            {557f5f66-8113-4139-9919-befd5ca2ec2e}
_cod_database_fobs_code 2108722