X-ray atomic orbital analysis of 4<i>f</i> and 5<i>d</i> electron configuration of SmB~6~ at 100, 165, 230 and 298K
Funahashi, Shiro; Tanaka, Kiyoaki; Iga, Fumitoshi; Acta Crystallographica Section B 66 (2010) 292–306; doi:10.1107/S0108768110009250

data_2104763
_publ_section_title
;
 X-ray atomic orbital analysis of 4<i>f</i> and 5<i>d</i> electron
 configuration of SmB~6~ at 100, 165, 230 and 298K
;
_journal_coeditor_code           OG5039
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              292
_journal_page_last               306
_journal_paper_doi               10.1107/S0108768110009250
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'B6 3-,  Sm 3+'
_chemical_formula_sum            'B6 Sm'
_chemical_formula_weight         215.23
_chemical_name_common            'samarium hexaboride'
_chemical_name_systematic        'samarium 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                   4.1325(2)
_cell_length_b                   4.1325(2)
_cell_length_c                   4.1325(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    165.0(10)
_cell_measurement_theta_max      39.11
_cell_measurement_theta_min      36.47
_cell_volume                     70.573(6)
_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      165.0(10)
_diffrn_detector_area_resol_mean '5.46x5.46 mm'
_diffrn_measured_fraction_theta_max 0.67
_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  0.01337
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            593
_diffrn_reflns_theta_max         74.86
_diffrn_reflns_theta_min         4.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    20.506
_exptl_absorpt_correction_T_max  0.4180
_exptl_absorpt_correction_T_min  0.3557
_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 blue'
_exptl_crystal_density_diffrn    5.0642
_exptl_crystal_description       sphere
_exptl_crystal_F_000             92
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.078
_exptl_crystal_size_rad          0.039
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       '0.194(4) E04'
_refine_ls_extinction_method     'B-C type 1 Gaussian anisotropic'
_refine_ls_goodness_of_fit_ref   1.1108
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     36
_refine_ls_number_reflns         582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.00960
_refine_ls_R_factor_gt           0.00793
_refine_ls_shift/su_max          0.00045
_refine_ls_shift/su_mean         0.00006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.00837
_refine_ls_wR_factor_ref         0.01150
_reflns_number_gt                182
_reflns_number_total             182
_reflns_threshold_expression     F>3.0\s(F)
_cod_data_source_file            og5039.cif
_cod_data_source_block           165K
_cod_original_cell_volume        70.5715(12)
_cod_database_code               2104763