Rietveld refinement of the mixed boracite Fe~1.59~Zn~1.41~B~7~O~13~Br
Ulloa-Godínez, Sandra; Rosales, Ivonne; Bucio, Lauro; Farías, Mario H.; Campa-Molina, Jorge; Acta Crystallographica Section E 65 (2009) i83–i84; doi:10.1107/S1600536809044407

data_2223616
_publ_section_title
;
 Rietveld refinement of the mixed boracite Fe~1.59~Zn~1.41~B~7~O~13~Br
;
_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 (Rodr\'iguez-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