Structure and properties of rhombohedral CePd3Ga8: A variant of the cubic parent compound with BaHg11 structure type
Macaluso, Robin T.; Francisco, Melanie; Young, David P.; Stadler, Shane; Mitchell, John F.; Geiser, Urs; Hong, Han-yul; Kanatzidis, Mercouri G.; Journal of Solid State Chemistry 184 (2011) 3185–3189; doi:10.1016/j.jssc.2011.10.001

data_1563106
_publ_section_title
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 Structure and properties of rhombohedral CePd3Ga8: A variant of the cubic
 parent compound with BaHg11 structure type
;
_journal_issue                   12
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              3185
_journal_page_last               3189
_journal_paper_doi               10.1016/j.jssc.2011.10.001
_journal_volume                  184
_journal_year                    2011
_chemical_formula_moiety         'Ce1 Ga8 Pd3'
_chemical_formula_sum            'Ce Ga8 Pd3'
_chemical_formula_weight         1017.2
_chemical_name_common            CePd3Ga8
_space_group_IT_number           166
_space_group_name_Hall           '-P 3* 2'
_space_group_name_H-M_alt        'R -3 m :R'
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_H-M   'R -3 m :R'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.993(17)
_cell_angle_beta                 89.993(17)
_cell_angle_gamma                89.993(17)
_cell_formula_units_Z            3
_cell_length_a                   8.4903(10)
_cell_length_b                   8.4903(10)
_cell_length_c                   8.4903(10)
_cell_measurement_reflns_used    561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.52
_cell_measurement_theta_min      2
_cell_volume                     612.02(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \q/2\q
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1920
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    37.735
_exptl_absorpt_correction_T_max  0.8645
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    8.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.833
_refine_diff_density_min         -2.975
_refine_diff_density_rms         0.399
_refine_ls_extinction_coef       0.0105(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0323P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                462
_reflns_number_total             561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-3185.cif
_cod_data_source_block           r-CePd3Ga8
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ce1 Ga8 Pd3'
_cod_database_code               1563106