Observation of 4<i>f</i> electron transfer from Ce to B~6~ in the Kondo crystal CeB~6~ and its mechanism by multi-temperature X-ray diffraction
Tanaka, Kiyoaki; Ōnuki, Yoshichika; Acta Crystallographica, Section B: Structural Science 58 (2002) 423–436; doi:10.1107/S010876810102167X

data_2103133
_publ_section_title
;
 Observation of 4<i>f</i> electron transfer from Ce to B~6~ in the
 Kondo crystal CeB~6~ and its mechanism by multi-temperature X-ray
 diffraction
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              423
_journal_page_last               436
_journal_paper_doi               10.1107/S010876810102167X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'B6 3-,  Ce 3+'
_chemical_formula_sum            'B6 Ce'
_chemical_formula_weight         204.98
_chemical_name_common            'cerium hexaboride'
_chemical_name_systematic        'cerium hexaboride'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   4.13670(10)
_cell_length_b                   4.13670(10)
_cell_length_c                   4.13670(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      39.05
_cell_measurement_theta_min      36.45
_cell_volume                     70.788(3)
_computing_cell_refinement
;
RSLC-3 UNICS system (Sakurai, T. & Kobayashi, K. (1979), Rep. Inst. Phys. Chem.
Res. 55, 69-77)
;
_computing_data_collection
;
MXC(MAC Science) and a program IUANGLE by Tanaka
(Tanaka, K.,Kumazawa S., Tsubokawa, M., Maruno, S. &
Shirotani, I. (Acta Cryst., A50, 246-252(1994))
;
_computing_data_reduction        ' RDEDIT (K. Tanaka)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'QNTAO (K. Tanaka, 1988)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean '1.5x1.5 degrees'
_diffrn_measured_fraction_theta_full 0.153
_diffrn_measured_fraction_theta_max 0.153
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method
'integrated intensities data fom \w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1089
_diffrn_reflns_theta_full        74.64
_diffrn_reflns_theta_max         74.64
_diffrn_reflns_theta_min         4.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.013
_exptl_absorpt_correction_T_max  0.48113
_exptl_absorpt_correction_T_min  0.43266
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Transmission cefficient for spheres tabulated in International Table
II(1972) Table 5.3.6B was interpolated with Lagrange's method
 (four point interpolation)
;
_exptl_crystal_colour            'metallic dark purple'
_exptl_crystal_density_diffrn    4.8084
_exptl_crystal_description       sphere
_exptl_crystal_F_000             88
_exptl_crystal_size_rad          0.036
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     'B-C type 1 Gaussian anisotropic'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     24
_refine_ls_number_reflns         1063
_refine_ls_number_restraints     2
_refine_ls_R_factor_gt           0.0064
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0080
_refine_ls_wR_factor_ref         0.0080
_reflns_number_gt                1063
_reflns_number_total             167
_reflns_threshold_expression     F>3.0\s(F)
_cod_data_source_file            oa0037.cif
_cod_depositor_comments
;
In the original file the space group was specified as:
_symmetry_space_group_name_H-M
'P m -3 m  (origin at the center of  B~6~ octahedron)'
Saulius Gra\>zulis
;
_cod_database_code               2103133