Inversion of 4<i>f</i>-states in CeB~6~ thermally excited at 430K
Ryoko, Makita; k̄iyoaki, Tanaka; Ōnuki, Yoshichika; H̄iroshi, Tatewaki; Acta Crystallographica Section B 63 (2007) 683–692; doi:10.1107/S0108768107035021

data_2102953
_publ_contact_author_address
;
Graduate School of Materials Science & Engineering
Nagoya Institute of Technology
Gokiso-cho, Showa-ku,
Nagoya 466-8555,
Japan
;
_publ_contact_author_email       14515020@stn.nitech.ac.jp
_publ_contact_author_fax         '81 52 735 5162'
_publ_contact_author_name        'Ryoko Makita'
_publ_contact_author_phone       '81 52 735 5162'
_publ_section_title
;
 Inversion of 4<i>f</i>-states in CeB~6~ thermally excited at 430K
;
_publ_section_title_footnote     ' ?'
_journal_coeditor_code           OG5021
_journal_date_accepted           2007-07-18
_journal_date_recd_electronic    2007-01-24
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              683
_journal_page_last               692
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768107035021
_journal_volume                  63
_journal_year                    2007
_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'
_audit_creation_method           ????-??-??
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   4.14586(8)
_cell_length_b                   4.14586(8)
_cell_length_c                   4.14586(8)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    430.0(5)
_cell_measurement_theta_max      38.95
_cell_measurement_theta_min      37.65
_cell_volume                     71.260(2)
_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, 2000)'
_diffrn_ambient_temperature      430
_diffrn_detector_area_resol_mean '1.25x1.25 degrees'
_diffrn_measured_fraction_theta_max 0.94
_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  0.06287
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            990
_diffrn_reflns_theta_max         74.19
_diffrn_reflns_theta_min         4.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.63
_exptl_absorpt_correction_T_max  0.48183
_exptl_absorpt_correction_T_min  0.43456
_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    4.777
_exptl_crystal_description       sphere
_exptl_crystal_F_000             88
_exptl_crystal_size_rad          0.037
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.70
_refine_ls_extinction_coef       '0.334(3) times 10^4^'
_refine_ls_extinction_method     'B-C type 1 Gaussian anisotropic'
_refine_ls_goodness_of_fit_ref   1.1356
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     38
_refine_ls_number_reflns         702
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0116
_refine_ls_shift/su_max          0.00105
_refine_ls_shift/su_mean         0.00011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0116
_refine_ls_wR_factor_ref         0.015
_reflns_number_gt                170
_reflns_number_total             181
_reflns_threshold_expression     F>3.0\s(F)
_cod_data_source_file            og5021.cif
_cod_data_source_block           global
_cod_original_cell_volume        71.259(4)
_cod_database_code               2102953
_cod_database_fobs_code          2102953