#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010257.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_2010257
loop_
_publ_author_name
'Cox, J.R.'
'Keszler, D.A.'
_publ_section_title
;
 InBO₃
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1857
_journal_page_last               1859
_journal_paper_doi               10.1107/S0108270194003999
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'B1 In1 O3'
_chemical_formula_sum            'B In O3'
_chemical_formula_weight         173.63
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.8217(8)
_cell_length_b                   4.8217(8)
_cell_length_c                   15.4380(10)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    296
_cell_measurement_theta_max      19.45
_cell_measurement_theta_min      13.3
_cell_volume                     310.83(8)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            1190
_diffrn_reflns_theta_max         37.5
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 300
_diffrn_standards_number         '3 {0,0,12, 0\=28, 1,1,\=1\=2}'
_exptl_absorpt_coefficient_mu    10.908
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.565
_exptl_crystal_description       'irregular block'
_exptl_crystal_size_max          0.25(2)
_exptl_crystal_size_mid          0.15(2)
_exptl_crystal_size_min          0.15(2)
_refine_diff_density_max         1.713
_refine_diff_density_min         1.216
_refine_ls_extinction_coef       0.47E-5(4)
_refine_ls_extinction_method
'TEXSAN (Molecular Structure Corporation, 1989)'
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_number_parameters     11
_refine_ls_number_reflns         164
_refine_ls_R_factor_obs          0.020
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ(Fₒ); σ(Fₒ²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.024
_reflns_number_observed          918
_reflns_number_total             236
_reflns_observed_criterion       F~o~^2^>=3\s(F~o~^2^)
_cod_data_source_file            br1064.cif
_cod_data_source_block           br1064a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(F~o~); \s(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/\s(F~o~);
\s(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        310.82(7)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'B1 In1 O3'
_cod_database_code               2010257
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,y-x,-z
x-y,x,-z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
-x,-y,-z
-y,-y+x,z
-x+y,-x,z
y,x,1/2-z
-y+x,-y,1/2-z
-x,-x+y,1/2-z
2/3+x,1/3+y,1/3+z
2/3+y,1/3+y-x,1/3-z
2/3+x-y,1/3+x,1/3-z
2/3-y,1/3-x,5/6+z
2/3+y-x,1/3+y,5/6+z
2/3+x,1/3+x-y,5/6+z
2/3-x,1/3-y,1/3-z
2/3-y,1/3-y+x,1/3+z
2/3-x+y,1/3-x,1/3+z
2/3+y,1/3+x,5/6-z
2/3-y+x,1/3-y,5/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x,2/3+y,2/3+z
1/3+y,2/3+y-x,2/3-z
1/3+x-y,2/3+x,2/3-z
1/3-y,2/3-x,1/6+z
1/3+y-x,2/3+y,1/6+z
1/3+x,2/3+x-y,1/6+z
1/3-x,2/3-y,2/3-z
1/3-y,2/3-y+x,2/3+z
1/3-x+y,2/3-x,2/3+z
1/3+y,2/3+x,1/6-z
1/3-y+x,2/3-y,1/6-z
1/3-x,2/3-x+y,1/6-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
In 0 0 0
O .7138(3) 0 .25
B 0 0 .25
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O In O 91.91(2) yes
O B O 120 yes
In O In 122.92(6) yes
B O In 118.54(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
In O . . 2.1575(7) yes
B O . . 1.3800(10) yes
O O . . 2.390(2) yes
