#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/97/2009738.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_2009738
loop_
_publ_author_name
'Radaev, S. F.'
'Trömel, M.'
'Kargin, Y. F.'
'Marin, A. A.'
'Rider, E. E.'
'Sarin, V. A.'
_publ_section_title
;
 Bi₁₂(Bi~0.5~IIITl~0.5~III)O~19.50~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              656
_journal_page_last               659
_journal_paper_doi               10.1107/S0108270193011205
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Bi12 (Bi0.5 Tl0.5 ) O19.50'
_chemical_formula_sum            'Bi12.5 O19.5 Tl0.5'
_chemical_formula_weight         3026.4
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_atom_type_scat_source           'Sears (1984)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.22(2)
_cell_length_b                   10.22(2)
_cell_length_c                   10.22(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     1067(4)
_diffrn_measurement_device       'Syntex P\=1'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.167
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2806
_diffrn_reflns_theta_max         67
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.0004
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    9.41
_exptl_crystal_size_max          5.0
_exptl_crystal_size_mid          4.0
_exptl_crystal_size_min          2.0
_refine_diff_density_max         0.2fm
_refine_diff_density_min         -0.2fm
_refine_ls_extinction_coef       'r^*^ = 2.5E-7'
_refine_ls_extinction_method     'Becker & Coppens (1974), type II'
_refine_ls_goodness_of_fit_obs   1.47
_refine_ls_number_parameters     32
_refine_ls_number_reflns         306
_refine_ls_R_factor_obs          0.0172
_refine_ls_shift/esd_max         5
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ(Fₒ)]²'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0145
_reflns_number_observed          306
_reflns_number_total             333
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            sh1073.cif
_cod_data_source_block           sh1073_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\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~)]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1068(6)
_cod_original_formula_sum        'Bi12.5 O19.50 Tl0.5'
_cod_database_code               2009738
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi .17652(5) .31921(5) .01454(5) 1.00
Tl .0 .0 .0 0.5
Bi~M~ -.0175(5) -.0175(5) -.0175(5) 0.125
O(1) .13490(8) .24819(8) .48821(8) 1.00
O(2) .18770(10) .18770(10) .18770(10) 1.0
O(3)~Tl~ .8805(5) .8805(5) .8805(5) 0.50
O(3)~Bi~ .8930(9) .8930(9) .8930(9) 0.38
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
Bi O(1) 13 2.0645(9) yes
Bi O(1) 9 2.2440(10) yes
Bi O(1) 11_565 2.5970(10) yes
Bi O(2) . 2.2254(6) yes
Bi O(3T) . 2.527(3) yes
Bi O(3B) 2_2_664 2.599(6) yes
