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#$Date$
#$Revision$
#$URL$
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#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2104215
loop_
_publ_author_name
'Makita, Ryoko'
'Tanaka, Kiyoaki'
'\=Onuki, Yoshichika'
_publ_section_title
;
 5<i>d</i> and 4<i>f</i> electron configuration of CeB~6~ at 340 and
 535K
;
_journal_coeditor_code           OG5031
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              534
_journal_page_last               549
_journal_volume                  64
_journal_year                    2008
_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                   4.14288(3)
_cell_length_b                   4.14288(3)
_cell_length_c                   4.14288(3)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    338.4(9)
_cell_measurement_theta_max      38.99
_cell_measurement_theta_min      36.37
_cell_volume                     71.106(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_structure_refinement  'QNTAO (K. Tanaka, 2000)'
_diffrn_ambient_temperature      338.4(9)
_diffrn_detector_area_resol_mean '1.25x1.25 degrees'
_diffrn_measured_fraction_theta_max 0.93
_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  0.00590
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_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            902
_diffrn_reflns_theta_max         74.35
_diffrn_reflns_theta_min         4.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.66
_exptl_absorpt_correction_T_max  0.4826
_exptl_absorpt_correction_T_min  0.4338
_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    4.787
_exptl_crystal_description       sphere
_exptl_crystal_F_000             88
_exptl_crystal_size_rad          0.037
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       '0.251(2) times 10^4^'
_refine_ls_extinction_method     'B-C type 1 Gaussian anisotropic'
_refine_ls_goodness_of_fit_ref   1.0399
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     38
_refine_ls_number_reflns         804
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0075
_refine_ls_shift/su_max          0.00031
_refine_ls_shift/su_mean         0.00004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0075
_reflns_number_gt                179
_reflns_number_total             180
_reflns_threshold_expression     F>3.0\s(F)
_[local]_cod_data_source_file    og5031.cif
_[local]_cod_data_source_block   340K
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'x, z, y'
'y, x, z'
'z, y, x'
'x, -y, -z'
'z, -x, -y'
'y, -z, -x'
'x, -z, -y'
'y, -x, -z'
'z, -y, -x'
'-x, y, -z'
'-z, x, -y'
'-y, z, -x'
'-x, z, -y'
'-y, x, -z'
'-z, y, -x'
'-x, -y, z'
'-z, -x, y'
'-y, -z, x'
'-x, -z, y'
'-y, -x, z'
'-z, -y, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'-x, -z, -y'
'-y, -x, -z'
'-z, -y, -x'
'-x, y, z'
'-z, x, y'
'-y, z, x'
'-x, z, y'
'-y, x, z'
'-z, y, x'
'x, -y, z'
'z, -x, y'
'y, -z, x'
'x, -z, y'
'y, -x, z'
'z, -y, x'
'x, y, -z'
'z, x, -y'
'y, z, -x'
'x, z, -y'
'y, x, -z'
'z, y, -x'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 1 0
0 2 0
0 0 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce3+ cerium -0.249 2.633
;
Calculated with a program SFRSCF for each atomic orbital
calculated with a program GRASP by Dyall, Grant, Johnson,
Parpia & Plummer (Comp. Phys. Commun. 55, 425-256 (1989))
;
B boron 0.001 0.001
;
Calculated with a program SFMANN for each atomic orbital
from atomic orbitals
by Mann (Loas Alamos Scientific Report, LA3691(1968)).
;
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_refinement_flags
_atom_site_occupancy
Ce Ce 0.5 0.5 0.5 0.5379(4) S 1.0
B B 0.0 0.0 0.2992(15) 0.360(2) S 1.0
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Ce 0.006810(10) 0.006810(10) 0.006810(10) 0.0 0.0 0.0 Ce
B 0.00518(5) 0.00518(5) 0.00331(7) 0.0 0.0 0.0 B
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ce B 1_555 1_555 3.0453(16) y
B B 1_555 2_555 1.753(4) y
B B 1_555 7_556 1.664(6) y
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
B Ce B 1_555 1_555 7_556 31.70(3) y
B Ce B 1_555 1_555 2_555 33.46(3) y