Ba[H~3~IO~6~]
Sasaki, M.; Yarita, T.; Sato, S.; Acta Crystallographica Section C 51 (1995) 1968–1970; doi:10.1107/S0108270195004744

data_2004053
_publ_section_title
;
 Ba[H~3~IO~6~]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1968
_journal_page_last               1970
_journal_paper_doi               10.1107/S0108270195004744
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_sum            'Ba H3 I O6'
_chemical_formula_weight         363.3
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.6178(9)
_cell_length_b                   7.6178(9)
_cell_length_c                   7.2537(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      25
_cell_measurement_theta_min      22
_cell_volume                     364.54(7)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .020
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -013
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -02
_diffrn_reflns_number            1131
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        .6
_diffrn_standards_interval_count 150
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    14.5
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .904
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.96
_exptl_crystal_description       prism
_exptl_crystal_size_max          .16
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .06
_refine_diff_density_max         .39
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       'secondary, 0.199(6) x 10^-5^'
_refine_ls_extinction_method
'TEXSAN (Molecular Structure Corporation, 1992)'
_refine_ls_goodness_of_fit_obs   1.29
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     15
_refine_ls_number_reflns         251
_refine_ls_R_factor_obs          .011
_refine_ls_shift/esd_max         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I) + 0.007I^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .014
_reflns_number_observed          685
_reflns_number_total             491
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            oh1082.cif
_cod_data_source_block           oh1082a
_cod_depositor_comments
;
 Marking atom 'H' as having the occupancy of 0.5 after consulting the
 original publication.

 Antanas Vaitkus,
 2018-09-25

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/[\s^2^(I) + 0.007I^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 4F~o~^2^/[\s^2^(I)
+ 0.007I^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        364.54(4)
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_original_formula_sum        'H3 Ba I O6'
_cod_database_code               2004053