#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/36/2223616.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_2223616
loop_
_publ_author_name
'Ulloa-Godínez, Sandra'
'Rosales, Ivonne'
'Bucio, Lauro'
'Farías, Mario H.'
'Campa-Molina, Jorge'
_publ_section_title
;
 Rietveld refinement of the mixed boracite Fe~1.59~Zn~1.41~B₇O₁₃Br
;
_journal_coeditor_code           BR2119
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i83
_journal_page_last               i84
_journal_paper_doi               10.1107/S1600536809044407
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Fe1.59 Zn1.41 B7 O13 Br'
_chemical_formula_structural     'Fe1.59 Zn1.41 (B7 O13) Br'
_chemical_formula_sum            'B7 Br Fe1.59 O13 Zn1.41'
_chemical_formula_weight         544.65
_chemical_name_common            boracite
_chemical_name_systematic
;
iron zinc borate bromide
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   8.60810(10)
_cell_length_b                   8.60810(10)
_cell_length_c                   21.0703(3)
_cell_measurement_temperature    300
_cell_volume                     1352.12(3)
_computing_cell_refinement       'please supply'
_computing_data_collection       'please supply'
_computing_data_reduction        'please supply'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'DIAMOND (Brandenburg, 2009)'
_computing_structure_refinement
;
FULLPROF (Rodríguez-Carvajal, 2006;
Rodriguez & Rodriguez-Carvajal, 1997, a strongly
modified version of that described by Wiles & Young (1981)
;
_computing_structure_solution    'please supply'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54175
_exptl_absorpt_coefficient_mu    30.810
_exptl_absorpt_correction_T_max  none
_exptl_absorpt_correction_T_min  none
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_density_diffrn    4.013
_exptl_crystal_F_000             1546.0
_pd_block_diffractogram_id       ZnFeBr_prof
_pd_char_colour                  'pale pink'
_pd_char_particle_morphology     irregular
_pd_instr_location
;
?
;
_pd_meas_2theta_range_inc        0.019453
_pd_meas_2theta_range_max        110.01110
_pd_meas_2theta_range_min        8.11670
_pd_meas_number_of_points        5240
_pd_meas_scan_method             step
_pd_prep_temperature             1173
_pd_proc_ls_background_function
;
linear interpolation between a set of 72 background points with refinable
heights
;
_pd_proc_ls_profile_function
;
pseudo-Voigt modified by Thompson <i>et al.</i> (1987)
;
_pd_proc_ls_prof_R_factor        0.018
_pd_proc_ls_prof_wR_expected     0.014
_pd_proc_ls_prof_wR_factor       0.025
_pd_spec_mounting                ' packed powder sample container'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   irregular
_pd_spec_size_axial              20
_pd_spec_size_equat              20
_pd_spec_size_thick              0.2
_refine_ls_goodness_of_fit_all   1.89
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     18
_refine_ls_shift/su_max          0.02
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            br2119.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 '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               2223616
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z+1/2
-x+y,y,z+1/2
x,x-y,z+1/2
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+5/6
-x+y+2/3,y+1/3,z+5/6
x+2/3,x-y+1/3,z+5/6
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+1/6
-x+y+1/3,y+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6
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
Br 0.00000 0.00000 0.26670 0.0084(9) 1.00000
Zn 0.1488(8) 0.3037(3) 0.3347(2) 0.0113(8) 0.47000
Fe 0.1488(8) 0.3037(3) 0.3347(2) 0.0113(8) 0.53000
B1 -0.1840(10) 0.15190(10) -0.0800(10) 0.00304 1.00000
B2 0.1130(2) -0.09020(10) -0.02590(10) 0.00304 1.00000
B3 0.00000 0.00000 0.1050(10) 0.00304 1.00000
O1 0.00000 0.00000 -0.0080(10) 0.0025(9) 1.00000
O2 0.0100(10) -0.157(2) 0.1070(10) 0.0025(9) 1.00000
O3 0.2820(10) 0.2740(10) -0.0320(10) 0.0025(9) 1.00000
O4 0.2060(10) -0.0060(10) -0.0850(10) 0.0025(9) 1.00000
O5 0.2420(10) -0.0590(10) 0.0240(10) 0.0025(9) 1.00000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
br -0.76700 1.28300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
zn -1.61200 0.67800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
fe -1.17900 3.20400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2 0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
b 0.00800 0.00400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Zn Br Zn . 2_555 94.1(2) no
O2 B3 O2 1_555 2_555 119.9(9) 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
Zn Br 1_555 2.680(3) yes
Zn Br 16_555 3.4120(10) yes
Zn O2 17_555 2.130(4) yes
Zn O3 8_555 2.081(7) yes
Zn O4 6_555 2.035(4) yes
Zn O5 7_455 2.012(7) yes
B1 O2 10_454 1.506(14) yes
B1 O3 2_555 1.48(2) yes
B1 O4 2_555 1.451(13) yes
B1 O5 10_454 1.49(3) yes
B2 O1 1_555 1.566(3) yes
B2 O3 3_555 1.452(8) yes
B2 O4 1_555 1.463(18) yes
B2 O5 1_555 1.453(17) yes
B3 O2 1_555 1.397(14) yes
B3 O1 1_555 2.38(3) yes
