Partial Pd occupancy in uranium palladium diantimonide, UPd~0.603(6)~Sb~2~
Bobev, Svilen; Mixson, Daniel J.; Bauer, Eric D.; Sarrao, John L.; Acta Crystallographica Section E 62 (2006) i64–i65; doi:10.1107/S1600536806005666

data_2208445
_publ_section_title
;
 Partial Pd occupancy in uranium palladium diantimonide,
 UPd~0.603(6)~Sb~2~
;
_journal_coeditor_code           WM2002
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i64
_journal_page_last               i65
_journal_paper_doi               10.1107/S1600536806005666
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'U Pd0.60 Sb2'
_chemical_formula_structural     'U Pd0.60 Sb2'
_chemical_formula_sum            'Pd0.6 Sb2 U'
_chemical_formula_weight         545.37
_chemical_name_systematic
;
uranium palladium diantimonide
;
_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_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                   4.3459(7)
_cell_length_b                   4.3459(7)
_cell_length_c                   9.330(3)
_cell_measurement_reflns_used    1893
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.2
_cell_volume                     176.21(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1893
_diffrn_reflns_theta_full        27.28
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    63.739
_exptl_absorpt_correction_T_max  0.057
_exptl_absorpt_correction_T_min  0.043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    10.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             443
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.578
_refine_diff_density_min         -1.789
_refine_ls_extinction_coef       0.0067(8)
_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   1.158
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.8733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                149
_reflns_number_total             150
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2002.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Pd0.60 Sb2 U'
_cod_database_code               2208445