Barium oxide iodide
Marten G. Barker; Francesconi, M. Grazia; Claire Wilson; Acta Crystallographica Section E 57 (2001) i41–i43; doi:10.1107/S1600536801006614

data_2200255
_publ_section_title
;
 Barium oxide iodide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i41
_journal_page_last               i43
_journal_paper_doi               10.1107/S1600536801006614
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Ba4 O I6'
_chemical_formula_moiety         'Ba4 O I6'
_chemical_formula_structural     'Ba4 O I6'
_chemical_formula_sum            'Ba4 I6 O'
_chemical_formula_weight         1326.72
_chemical_name_common            'barium oxide iodide'
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.838(4)
_cell_length_b                   10.838(4)
_cell_length_c                   8.410(3)
_cell_measurement_reflns_used    802
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      4.34
_cell_volume                     855.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART Bruker, 1998)'
_computing_data_reduction        'SAINT and SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 and WINGX (Farrugia, 1999)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .957
_diffrn_measured_fraction_theta_max .957
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0403
_diffrn_reflns_av_sigmaI/netI    .0269
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4900
_diffrn_reflns_theta_full        28.81
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    19.874
_exptl_absorpt_correction_T_max  .137
_exptl_absorpt_correction_T_min  .077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_refine_diff_density_max         .824
_refine_diff_density_min         -1.197
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.06(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         782
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          .0245
_refine_ls_R_factor_gt           .0223
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0263P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0506
_reflns_number_gt                732
_reflns_number_total             842
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6008.cif
_cod_data_source_block           I
_cod_original_cell_volume        855.5(9)
_cod_database_code               2200255
_cod_database_fobs_code          2200255