CePd2Al2, CePd3Al3, and CePd4Al4-A New Homologous Series Built of CaBe2Ge2- and CsCl-type Units.
Tursina, Anna; Khamitcaeva, Emma; Gribanov, Alexander; Gnida, Daniel; Kaczorowski, Dariusz; Inorganic chemistry 54 (2015) 3439–3445; doi:10.1021/ic503110c

data_1518874
_publ_section_title
;
 CePd2Al2, CePd3Al3, and CePd4Al4-A New Homologous Series Built of
 CaBe2Ge2- and CsCl-type Units.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3439
_journal_page_last               3445
_journal_paper_doi               10.1021/ic503110c
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'Al3.94 Ce Pd4.07'
_chemical_formula_sum            'Al3.94 Ce Pd4.07'
_chemical_formula_weight         678.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   -
_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            2
_cell_length_a                   4.325(2)
_cell_length_b                   4.325(2)
_cell_length_c                   16.230(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.87
_cell_measurement_theta_min      8.44
_cell_volume                     303.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            676
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         0.99
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.334
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'WinGX (Farrugia, 1998)'
_exptl_crystal_colour            metallic_light_gold
_exptl_crystal_density_diffrn    7.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         5.338
_refine_diff_density_min         -2.724
_refine_diff_density_rms         0.939
_refine_ls_extinction_coef       -
_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   0.816
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0460
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                245
_reflns_number_total             390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic503110c_si_001.cif
_cod_data_source_block           CePd4Al4
_cod_depositor_comments
'Adding full bibliography for 1518872--1518874.cif.'
_cod_original_sg_symbol_H-M      'P 4 / n m m'
_cod_database_code               1518874