Dibarium tricadmium bismuthide(-I,-III) oxide, Ba~2~Cd~3{-~δ}Bi~3~O
Xia, Sheng-Qing; Bobev, Svilen; Acta Crystallographica Section E 66 (2010) i81–; doi:10.1107/S1600536810046283

data_2228588
_publ_section_title
;
 Dibarium tricadmium bismuthide(-I,-III) oxide, Ba~2~Cd~3{-~\d}Bi~3~O
;
_journal_coeditor_code           WM2421
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i81
_journal_paper_doi               10.1107/S1600536810046283
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Ba2 Cd2.13 Bi3 O'
_chemical_formula_moiety         'Ba2 Cd2.13 Bi3 O'
_chemical_formula_sum            'Ba2 Bi3 Cd2.13 O'
_chemical_formula_weight         1148.47
_chemical_name_systematic
;
Dibarium tricadmium bismuthide(-I,-III) oxide
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_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                   4.7396(4)
_cell_length_b                   4.7396(4)
_cell_length_c                   43.601(7)
_cell_measurement_reflns_used    938
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      4.68
_cell_volume                     979.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and <i>CrystalMaker</i> (CrystalMaker, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            5274
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    66.053
_exptl_absorpt_correction_T_max  0.3517
_exptl_absorpt_correction_T_min  0.1368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1890
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.745
_refine_diff_density_min         -1.932
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0055P)^2^+124.1640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                386
_reflns_number_total             433
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2421.cif
_cod_data_source_block           I
_cod_original_cell_volume        979.5(2)
_cod_database_code               2228588
_cod_database_fobs_code          2228588