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_8103265
_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         'Sr4 Bi2 O'
_chemical_formula_sum            'Bi2 O Sr4'
_chemical_formula_weight         784.44
_chemical_name_systematic        'tetrastrontium dibismuthide 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                   4.9948(7)
_cell_length_b                   4.9948(7)
_cell_length_c                   17.548(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                     437.79(13)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STADI4 (Stoe)'
_diffrn_measurement_method       \wscans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1604
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            1550
_diffrn_reflns_theta_full        39.97
_diffrn_reflns_theta_max         39.97
_diffrn_reflns_theta_min         2.32
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    64.156
_exptl_absorpt_correction_T_max  0.022
_exptl_absorpt_correction_T_min  0.018
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   SHELXA
_exptl_crystal_colour            metallic-dark-black
_exptl_crystal_density_diffrn    5.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         6.174
_refine_diff_density_min         -4.595
_refine_diff_density_rms         1.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0746
_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^)+(0.1115P)^2^+11.3324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1963
_reflns_number_gt                352
_reflns_number_total             449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710070.cff
_cod_data_source_block           sr4bi2o
_cod_original_cell_volume        437.78(12)
_cod_database_code               8103265