#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/97/2219732.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_2219732
loop_
_publ_author_name
'Makita, Ryoko'
'Tanizawa, Koutarou'
'Tanaka, Kiyoaki'
'Takei, Humihiko'
_publ_section_title
;
 Redetermination of the perovskite-type compound YRh₃B revealing a Rh
 deficiency
;
_journal_coeditor_code           WM2195
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i72
_journal_paper_doi               10.1107/S1600536808030754
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Yb Rh2.67 B'
_chemical_formula_structural     'Yb Rh2.67 B'
_chemical_formula_sum            'B Rh2.67 Yb'
_chemical_formula_weight         458.61
_chemical_name_common            'Rhodium Ytterbium Boride'
_chemical_name_systematic
;
Ytterbium trirhodium boride
;
_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                   4.12992(7)
_cell_length_b                   4.12992(7)
_cell_length_c                   4.12992(7)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    109.0(10)
_cell_measurement_theta_max      38.27
_cell_measurement_theta_min      36.48
_cell_volume                     70.441(2)
_computing_cell_refinement
;
RSLC-3 UNICS system (Sakurai & Kobayashi, 1979)
;
_computing_data_collection
;
MXCSYS (MacScience, 1995) and IUANGLE (Tanaka et al.,
1994).
;
_computing_data_reduction        'RDEDIT (Tanaka, 2008)'
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 2000)'
_computing_publication_material  'RDEDIT (Tanaka, 2008)'
_computing_structure_refinement
'QNTAO (Tanaka & Ōnuki, 2002; Tanaka et al., 2008)'
_computing_structure_solution
'QNTAO (Tanaka & Ōnuki, 2002; Tanaka et al., 2008)'
_diffrn_ambient_temperature      109.0(10)
_diffrn_detector_area_resol_mean '1.25 x 1.25\%'
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'MacScience M06XHF22 four-circle'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_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            953
_diffrn_reflns_theta_max         74.893
_diffrn_reflns_theta_min         4.934
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    47.897
_exptl_absorpt_correction_T_max  0.1690
_exptl_absorpt_correction_T_min  0.0688
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
[transmission coefficients for spheres tabulated in International Tables
for X-ray Crystallography (Vol. II, 1972, Table 5.3.6B) were interpolated
with Lagrange's method (four point interpolation; Yamauchi et al.,
1965)]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    10.81
_exptl_crystal_description       sphere
_exptl_crystal_F_000             195.14
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.082
_exptl_crystal_size_rad          0.041
_refine_diff_density_max         1.86
_refine_diff_density_min         -1.98
_refine_ls_extinction_coef       '0.052(2) times 10^4^'
_refine_ls_extinction_method
'B-C type 1 Gaussian anisotropic (Becker & Coppens, 1975)'
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         193
_refine_ls_number_restraints     3
_refine_ls_R_factor_gt           0.0140
_refine_ls_shift/su_max          0.00010
_refine_ls_shift/su_mean         0.00005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0232
_refine_ls_wR_factor_ref         0.0288
_reflns_number_gt                193
_reflns_number_total             193
_reflns_threshold_expression     F>3σ(F)
_cod_data_source_file            wm2195.cif
_cod_data_source_block           I
_cod_original_cell_volume        70.441(4)
_cod_database_code               2219732
_cod_database_fobs_code          2219732
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_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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Yb Yb 0.5000 0.5000 0.5000 0.2120(10) Uani d S 1
Rh Rh 0.0000 0.0000 0.5000 0.143(2) Uani d S 0.891(6)
B B 0.0000 0.0000 0.0000 0.291(6) Uani d S 1
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
Yb 0.00269(4) 0.00269(4) 0.00269(4) 0 0 0 Yb
Rh 0.00202(6) 0.00202(6) 0.00139(6) 0 0 0 Rh
B 0.0037(2) 0.0037(2) 0.0037(2) 0 0 0 B
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Yb Yb -0.3850 5.5486
;International Tables Vol C Tables 4.2.6.8
Calculated with a program SFRSCF for each atomic orbital
calculated with a program HEX by Libermann, Cromer & Waber
(1971).
;
Rh Rh -1.1178 0.9187
;International Tables Vol C Tables 4.2.6.8
Calculated with a program SFRSCF for each atomic orbital
calculated with a program HEX by Libermann, Cromer & Waber
(1971).
;
B B 0.0013 0.0007
;International Tables Vol C Tables 4.2.6.8
Calculated with a program SFMANN for each atomic orbital
from atomic orbitals
by Mann (1968)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 -2 0
2 0 -2
0 2 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
Rh B Rh 1_655 1_655 2_555 90.000 n
Rh Yb Rh 1_655 1_555 2_555 60.000 n
Rh Yb B 1_655 1_555 1_655 35.264 n
Yb B Rh 1_555 1_655 2_555 54.736 n
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
Rh Rh 1_655 2_555 2.92029(7) y
B Rh 1_655 1_655 2.06496(7) y
B Yb 1_655 1_555 3.57662(7) y
Rh Yb 1_655 1_555 2.92029(7) y
