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#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/47/2104764.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_2104764
loop_
_publ_author_name
'Funahashi, Shiro'
'Tanaka, Kiyoaki'
'Iga, Fumitoshi'
_publ_section_title
;
 X-ray atomic orbital analysis of 4f and 5d electron
 configuration of SmB₆ 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                   4.1338(2)
_cell_length_b                   4.1338(2)
_cell_length_c                   4.1338(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    230.0(10)
_cell_measurement_theta_max      39.09
_cell_measurement_theta_min      36.47
_cell_volume                     70.640(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      230.0(10)
_diffrn_detector_area_resol_mean '5.46x5.46 mm'
_diffrn_measured_fraction_theta_max 0.72
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method
'integrated intensities data fom ω/2θ 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  0.01075
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            664
_diffrn_reflns_theta_max         74.79
_diffrn_reflns_theta_min         4.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    20.485
_exptl_absorpt_correction_T_max  0.4183
_exptl_absorpt_correction_T_min  0.3561
_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    5.0592
_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         0.68
_refine_diff_density_min         -0.70
_refine_ls_extinction_coef       '0.162(4) E04'
_refine_ls_extinction_method     'B-C type 1 Gaussian anisotropic'
_refine_ls_goodness_of_fit_ref   1.0393
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     33
_refine_ls_number_reflns         648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0103
_refine_ls_shift/su_max          0.00070
_refine_ls_shift/su_mean         0.00009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0115
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                187
_reflns_number_total             187
_reflns_threshold_expression     F>3.0σ(F)
_cod_data_source_file            og5039.cif
_cod_data_source_block           230K
_cod_original_cell_volume        70.6412(18)
_cod_database_code               2104764
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
Sm 0.005610(10) 0.005610(10) 0.005610(10) 0.0 0.0 0.0 Sm
B 0.00471(10) 0.00471(10) 0.00268(16) 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
Sm Sm 0.5 0.5 0.5 0.00565(2) S 1.0
B B 0.0 0.0 0.29890(19) 0.00392(7) S 1.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sm3+ samarium -0.1638 3.4418
;
Calculated with a program SFRSCF for each atomic orbital
calculated with a program HEX by Libermann, Cromer & Waber
(1971).
;
B boron 0.0013 0.0007
;
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
2 0 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 Sm B 1_555 1_555 7_556 31.739(5) y
B Sm B 1_555 1_555 2_555 33.427(10) 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
Sm B 1_555 1_555 3.0389(2) y
B B 1_555 2_555 1.7474(11) y
B B 1_555 7_556 1.6627(11) y
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
