#------------------------------------------------------------------------------
#$Date: 2018-09-25 14:03:40 +0200 (mar 25 de sep de 2018) $
#$Revision: 211153 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/40/2004053.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004053
loop_
_publ_author_name
'Sasaki, M.'
'Yarita, T.'
'Sato, S.'
_publ_section_title
;
 Ba[H₃IO₆]
;
_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       ω/2θ
_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 = 4Fₒ²/[σ²(I) + 0.007I²]'
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,-z
x-y,-y,-z
-x,y-x,-z
2/3+x,1/3+y,1/3+z
2/3-y,1/3+x-y,1/3+z
2/3+y-x,1/3-x,1/3+z
2/3+y,1/3+x,1/3-z
2/3+x-y,1/3-y,1/3-z
2/3-x,1/3+y-x,1/3-z
1/3+x,2/3+y,2/3+z
1/3-y,2/3+x-y,2/3+z
1/3+y-x,2/3-x,2/3+z
1/3+y,2/3+x,2/3-z
1/3+x-y,2/3-y,2/3-z
1/3-x,2/3+y-x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ba .0 .0 .0 .964(5) 1
I .0 .0 .5 .981(5) 1
O .2262(4) .0831(3) .3457(3) .94(3) 1
H .260(10) -.010(10) .33(2) 2.7(5) 0.5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O I O 2 88.20(10) yes
O I O 4_556 102.40(10) yes
O I O 5_556 83.10(10) yes
O I O 6_556 166.10(10) yes
I O H . 113(7) yes
O H O 16_545 154(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I O . 1.879(2) yes
Ba O . 2.927(2) yes
O O 12 2.957(4) yes
Ba O 10_445 2.916(2) yes
O H . 0.90(10) yes
H O 16_545 1.68(9) yes
O O 16_545 2.517(4) yes
H H 16_545 0.8(2) yes
