#------------------------------------------------------------------------------ #$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/29/2102953.cif $ #------------------------------------------------------------------------------ # # 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_2102953 loop_ _publ_author_name 'Ryoko, Makita' '\=kiyoaki, Tanaka' '\=Onuki, Yoshichika' '\=Hiroshi, Tatewaki' _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 4f-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 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_ _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 0.008430(10) 0.008430(10) 0.008430(10) 0.0 0.0 0.0 Ce B 0.00607(8) 0.00607(8) 0.00370(12) 0.0 0.0 0.0 B 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 0.6655(2) S 1.0 B B 0.0 0.0 0.30090(10) 0.417(4) S 1.0 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_ _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_ _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 31.458(3) y B Ce B 1_555 1_555 2_555 33.667(3) y 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 3.0456(2) y B B 1_555 2_555 1.7640(4) y B B 1_555 7_556 1.6513(6) y