Crystal structures of tetrastrontium dibismuthide oxide, Sr4Bi2O, and tetrabarium dibismuthide oxide, Ba4Bi2O
Michael Wied; Jürgen Nuss; Wolfgang Hönle; Hans Georg von Schnering; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 437–; doi:

data_8103266
_publ_section_title
;
 Crystal structures of tetrastrontium dibismuthide oxide, Sr4Bi2O, and
 tetrabarium dibismuthide oxide, Ba4Bi2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              437
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'Ba4 Bi2 O'
_chemical_formula_sum            'Ba4 Bi2 O'
_chemical_formula_weight         983.32
_chemical_name_systematic        'tetrabarium dibismutide oxide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_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            2
_cell_length_a                   5.2662(7)
_cell_length_b                   5.2662(7)
_cell_length_c                   18.625(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      18.0
_cell_volume                     516.52(15)
_computing_cell_refinement       'XRED (Stoe)'
_computing_data_collection       'STADI4 (Stoe)'
_computing_data_reduction        'XRED (Stoe)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006) [17]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick [16])'
_computing_structure_solution    'SHELXS-97 (Sheldrick [16])'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STADI4, Stoe'
_diffrn_measurement_method       \wscan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            2661
_diffrn_reflns_theta_full        49.50
_diffrn_reflns_theta_max         49.50
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    48.878
_exptl_absorpt_correction_T_max  0.054
_exptl_absorpt_correction_T_min  0.038
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   SHELXA
_exptl_crystal_colour            metallic-dark-black
_exptl_crystal_density_diffrn    6.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         6.521
_refine_diff_density_min         -5.958
_refine_diff_density_rms         0.643
_refine_ls_extinction_coef       0.0017(3)
_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   1.027
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                621
_reflns_number_total             835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710071.cff
_cod_data_source_block           ba4bi2o
_cod_original_cell_volume        516.52(14)
_cod_database_code               8103266