Ba~68~Pd~32~O~<i>x~</i>, with <i>x</i> ≃13.5
Mårtensson, Malin; Wikstad, Emma; Blomqvist, Helen; Kritikos, Mikael; Eriksson, Lars; Acta Crystallographica Section E 57 (2001) i64–i66; doi:10.1107/S1600536801010935

data_2200379
_publ_section_title
;
 Ba~68~Pd~32~O~<i>x~</i>, with <i>x</i> \\simeq 13.5
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i64
_journal_page_last               i66
_journal_paper_doi               10.1107/S1600536801010935
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Ba2.125 Pd O0.422'
_chemical_formula_moiety         'Ba2.125 Pd O0.422'
_chemical_formula_sum            'Ba2.125 O0.422 Pd'
_chemical_formula_weight         404.91
_chemical_name_systematic
;
barium palladium oxide
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   15.8780(10)
_cell_length_b                   15.8780(10)
_cell_length_c                   15.8780(10)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.2
_cell_measurement_theta_min      15.0
_cell_volume                     4003.0(4)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988)'
_computing_molecular_graphics    'DIAMOND (Bergerhof, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Stoe AED4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0791
_diffrn_reflns_av_sigmaI/netI    .0463
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1671
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    19.885
_exptl_absorpt_correction_T_max  .2588
_exptl_absorpt_correction_T_min  .0599
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            'metallic light grey'
_exptl_crystal_density_diffrn    5.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5344
_exptl_crystal_size_max          .14
_exptl_crystal_size_mid          .09
_exptl_crystal_size_min          .07
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.317
_refine_ls_abs_structure_details 'Flack (1983), XXXX Friedel pairs'
_refine_ls_abs_structure_Flack   -.08(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          .0497
_refine_ls_R_factor_gt           .0288
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.01P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0415
_reflns_number_gt                270
_reflns_number_total             336
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6026.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Ba2.125 Pd O0.422'
_cod_database_code               2200379
_cod_database_fobs_code          2200379