A new ternary indide, Ce~20~Pd~36~In~67~
Tursina, Anna I.; Nesterenko, Sergei N.; Noël, Henri; Seropegin, Yuri D.; Acta Crystallographica Section E 61 (2005) i99–i101; doi:10.1107/S1600536805013048

data_2206020
_publ_section_title
;
 A new ternary indide, Ce~20~Pd~36~In~67~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i99
_journal_page_last               i101
_journal_paper_doi               10.1107/S1600536805013048
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Ce20 Pd36 In67'
_chemical_formula_moiety         'Ce20 In67 Pd36'
_chemical_formula_sum            'Ce20 In67 Pd36'
_chemical_formula_weight         14325.74
_chemical_name_common            'cerium palladium indide'
_chemical_name_systematic        'cerium palladium indide'
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.8382(8)
_cell_length_b                   21.8382(8)
_cell_length_c                   21.8382(8)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      16.35
_cell_measurement_theta_min      14.17
_cell_volume                     10414.8(7)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 1998) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9710
_diffrn_reflns_theta_full        31.92
_diffrn_reflns_theta_max         31.92
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    29.042
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'metallic light grey'
_exptl_crystal_density_diffrn    9.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             24396
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.974
_refine_diff_density_min         -2.807
_refine_ls_abs_structure_details 'Flack, 1983'
_refine_ls_abs_structure_Flack   0.16(7)
_refine_ls_extinction_coef       0.0000133(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0194P)^2^+1250.5768P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                897
_reflns_number_total             958
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg6031.cif
_cod_data_source_block           I
_cod_database_code               2206020