Filled skutterudite structure of europium ruthenium polyphosphide, EuRu~4~P~12~
Kagomiya, Isao; Funahashi, Shiro; Sakakura, Terutoshi; Komori, Takashi; Tanaka, Kiyoaki; Acta Crystallographica Section E 66 (2010) i6–; doi:10.1107/S1600536810000589

data_2224851
_publ_section_title
;
 Filled skutterudite structure of europium ruthenium polyphosphide,
 EuRu~4~P~12~
;
_journal_coeditor_code           BR2130
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i6
_journal_paper_doi               10.1107/S1600536810000589
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Eu0.97 Ru4 P12'
_chemical_formula_structural     'Eu0.97 Ru4 P12'
_chemical_formula_sum            'Eu0.97 P12 Ru4'
_chemical_formula_weight         923.37
_chemical_name_common            'Europium Ruthenium Phosphosphide'
_chemical_name_systematic
;
Europium ruthenium polyphosphide
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.04163(10)
_cell_length_b                   8.04163(10)
_cell_length_c                   8.04163(10)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      37.68
_cell_measurement_theta_min      36.04
_cell_volume                     520.035(11)
_computing_cell_refinement
;
RSLC-3 UNICS system (Sakurai & Kobayashi, 1979)
;
_computing_data_collection
;
MXCSYS (MacScience, 1995) and IUANGLE (Tanaka <i>et al.</i>,
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 <i>et al.</i>, 2008)'
_computing_structure_solution    'QNTAO (Tanaka <i>et al.</i>, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean '1.25 x 1.25\%'
_diffrn_measured_fraction_theta_max 0.77
_diffrn_measurement_device_type  'MacScience M06XHF22 four-circle'
_diffrn_measurement_method       \w/2\q
_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  0.01559
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1564
_diffrn_reflns_theta_max         74.175
_diffrn_reflns_theta_min         3.583
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.367
_exptl_absorpt_correction_T_max  0.5264
_exptl_absorpt_correction_T_min  0.4857
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
[transmission coefficients for spheres tabulated in International Tables
Vol. C (1992), Table 6.3.3.3, were interpolated with Lagrange's method
(four-point interpolation; Yamauchi <i>et al.</i>, 1965)]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.925
_exptl_crystal_description       sphere
_exptl_crystal_F_000             828.4
_exptl_crystal_size_rad          0.037
_refine_diff_density_max         2.08
_refine_diff_density_min         -1.14
_refine_ls_extinction_coef       0.068(6)
_refine_ls_extinction_method
'B--C type 1 Gaussian isotropic (Becker & Coppens, 1975)'
_refine_ls_goodness_of_fit_ref   1.542
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         1304
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.01779
_refine_ls_shift/su_mean         0.00389
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0237
_refine_ls_wR_factor_ref         0.0237
_reflns_number_gt                625
_reflns_number_total             769
_reflns_threshold_expression     F>3\s(F)
_cod_data_source_file            br2130.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I m -3 '
_cod_database_code               2224851
_cod_database_fobs_code          2224851