#------------------------------------------------------------------------------
#$Date: 2015-12-04 02:41:16 +0100 (vie 04 de dic de 2015) $
#$Revision: 170700 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/72/2107280.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_2107280
loop_
_publ_author_name
'Santamaría-Pérez, David'
'Chulia-Jordan, Raquel'
'Rodríguez-Hernández, Placida'
'Muñoz, Alfonso'
_publ_section_title
;
 Crystal behavior of potassium bromate under compression
;
_journal_coeditor_code           EB5041
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              798
_journal_page_last               804
_journal_paper_doi               10.1107/S2052520615018156
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'K Br O3'
_chemical_formula_sum            'Br K O3'
_chemical_formula_weight         167
_chemical_name_common            'Potasium bromate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            3
_cell_length_a                   6.0104(17)
_cell_length_b                   6.0104(17)
_cell_length_c                   8.162(4)
_cell_measurement_temperature    295
_cell_volume                     255.35(16)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_detector_type            Atlas
_diffrn_measurement_device_type  'Xcalibur Oxford Difraction'
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.023961
_pd_meas_2theta_range_max        34.64491
_pd_meas_2theta_range_min        3.97535
_pd_meas_number_of_points        1282
_pd_prep_pressure                101.3
_pd_prep_temperature             295
_pd_proc_2theta_range_inc        0.023961
_pd_proc_2theta_range_max        34.6449
_pd_proc_2theta_range_min        3.9753
_pd_proc_ls_background_function  '68 background points'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        12.6973
_pd_proc_ls_prof_wR_expected     35.1124
_pd_proc_ls_prof_wR_factor       93.2786
_pd_proc_wavelength              0.71073
_pd_spec_mounting                '0.5-mm glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              0.5
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_refine_ls_number_parameters     10
_refine_ls_number_reflns         62
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            11.6302
_cod_data_source_file            eb5041sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        255.35(15)
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'K Br O3'
_cod_database_code               2107280
_pd_proc_ls_prof_cr_factor       12.9206
_pd_proc_ls_prof_cwr_factor      94.4214
_pd_proc_ls_prof_cwr_expected    35.5426
_pd_proc_ls_prof_chi2            7.0574
_pd_proc_ls_prof_echi2           8.4609
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z
-x+y,y,z
x,x-y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
K 0.00000 0.00000 0.00000 0.039(19) 1.00002 Uiso K
Br 0.00000 0.00000 0.483(9) 0.023(10) 1.00002 Uiso Br
O 0.476(8) 0.524(8) 0.068(11) 0.03(3) 1.00000 Uiso O
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
k 8.21860 12.79490 7.43980 0.77480 1.05190 213.18700 0.86590 41.68410 1.42280
0.17900 0.25000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
br 17.17890 2.17230 5.23580 16.57960 5.63770 0.26090 3.98510 41.43280 2.95570
-0.37400 2.45600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.00800 0.00600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
