Barium antimonide oxide, Ba~3~Sb~2~O
Boss, Michael; Pickhard, Frank; Zumdick, Markus; Röhr, Caroline; Acta Crystallographica Section C 57 (2001) 503–504; doi:10.1107/S0108270101002785

data_2011977
_publ_section_title
;
 Barium antimonide oxide, Ba~3~Sb~2~O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              503
_journal_page_last               504
_journal_paper_doi               10.1107/S0108270101002785
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Ba3 Sb2 O'
_chemical_formula_sum            'Ba3 O Sb2'
_chemical_formula_weight         671.52
_chemical_name_systematic
;
                                  tribarium diantimonide oxide
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.4228(11)
_cell_length_b                   12.630(3)
_cell_length_c                   5.101(3)
_cell_measurement_reflns_used    848
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.554
_cell_measurement_theta_min      6.446
_cell_volume                     800.3(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEP (Johnson, 1968) and DRAWxtl (Finger& Kroeker, 1999)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .035
_diffrn_reflns_av_sigmaI/netI    .0245
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4726
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    21.102
_exptl_absorpt_correction_T_max  .121
_exptl_absorpt_correction_T_min  .068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_density_diffrn    5.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          .14
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.808
_refine_diff_density_min         -2.440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         1026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          .039
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0306P)^2^+10.2529P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .078
_reflns_number_gt                925
_reflns_number_total             1026
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1006.cif
_cod_data_source_block           I
_cod_original_cell_volume        800.4(4)
_cod_original_formula_sum        'Ba3 Sb2 O'
_cod_database_code               2011977
_cod_database_fobs_code          2011977