#------------------------------------------------------------------------------
#$Date: 2017-09-25 01:10:39 +0200 (lun 25 de sep de 2017) $
#$Revision: 201211 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/04/2300448.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_2300448
loop_
_publ_author_name
'Schreyer, Martin'
'Guo, Liangfeng'
'Thirunahari, Satyanarayana'
'Gao, Feng'
'Garland, Marc'
_publ_section_title
;
 Simultaneous determination of several crystal structures from powder
 mixtures: the combination of powder X-ray diffraction, band-target
 entropy minimization and Rietveld methods
;
_journal_coeditor_code           to5064
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              659
_journal_page_last               667
_journal_paper_doi               10.1107/S1600576714003379
_journal_volume                  47
_journal_year                    2014
_chemical_formula_analytical     'Al2 O3'
_chemical_formula_iupac          'Al2 O3'
_chemical_formula_moiety         'Al2 O3'
_chemical_formula_structural     'Al2 O3'
_chemical_formula_sum            'Al2 O3'
_chemical_formula_weight         101.96
_chemical_name_mineral           corundum
_chemical_name_systematic        'aluminium oxide'
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      167
_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                   4.758152(42)
_cell_length_b                   4.758152(42)
_cell_length_c                   12.98970(18)
_cell_measurement_temperature    298
_cell_volume                     254.687(5)
_computing_cell_refinement       'Topas v4.2 (Bruker AXS GmbH, 2009)'
_computing_data_collection       unknown
_computing_data_reduction        'Topas v4.2 (Bruker AXS GmbH, 2009)'
_computing_molecular_graphics    'Diamond 3.1f'
_computing_publication_material  CSD
_computing_structure_refinement  'Topas v4.2 (Bruker AXS GmbH, 2009)'
_computing_structure_solution    'Topas v4.2 (Bruker AXS GmbH, 2009)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Proportional Counter'
_diffrn_detector_type            'gas filled point detector'
_diffrn_measurement_device_type  'Philips 3020'
_diffrn_radiation_monochromator  'Diffracted beam Graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54180
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    12.608
_exptl_crystal_density_diffrn    3.989
_exptl_crystal_F_000             300
_pd_block_diffractogram_id       al2o3_profile
_pd_char_colour                  colourless
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        150
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        7250
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        150
_pd_proc_2theta_range_min        5
_pd_proc_info_excluded_regions   0
_pd_proc_ls_background_function  'Chebychev of order 3, plus 1/x'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'fundamental parameter'
_pd_proc_ls_prof_R_factor        0.118
_pd_proc_ls_prof_wR_expected     0.247
_pd_proc_ls_prof_wR_factor       0.236
_refine_ls_goodness_of_fit_all   0.095
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     12
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.018
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Yi+σ(Yi)]
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            to5064sup1.cif
_cod_data_source_block           Al2O3_BTEM
_cod_original_cell_volume        254.6868(58)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2300448
_cod_database_fobs_code          2300448
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z+1/2
5 x-y,-y,-z+1/2
6 -x,-x+y,-z+1/2
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z+1/2
11 -x+y,y,z+1/2
12 x,x-y,z+1/2
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 y+2/3,x+1/3,-z+5/6
17 x-y+2/3,-y+1/3,-z+5/6
18 -x+2/3,-x+y+1/3,-z+5/6
19 -x+2/3,-y+1/3,-z+1/3
20 y+2/3,-x+y+1/3,-z+1/3
21 x-y+2/3,x+1/3,-z+1/3
22 -y+2/3,-x+1/3,z+5/6
23 -x+y+2/3,y+1/3,z+5/6
24 x+2/3,x-y+1/3,z+5/6
25 x+1/3,y+2/3,z+2/3
26 -y+1/3,x-y+2/3,z+2/3
27 -x+y+1/3,-x+2/3,z+2/3
28 y+1/3,x+2/3,-z+1/6
29 x-y+1/3,-y+2/3,-z+1/6
30 -x+1/3,-x+y+2/3,-z+1/6
31 -x+1/3,-y+2/3,-z+2/3
32 y+1/3,-x+y+2/3,-z+2/3
33 x-y+1/3,x+2/3,-z+2/3
34 -y+1/3,-x+2/3,z+1/6
35 -x+y+1/3,y+2/3,z+1/6
36 x+1/3,x-y+2/3,z+1/6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Al1 Al 12 0 0 0.352290(70) 1 0.00333(21)
O1 O 18 0.30621(29) 0 0.25 1 0.00213(37)
loop_
_atom_type_symbol
_atom_type_scat_source
Al 'D. Waasmaier & A. Kirfel. Acta Cryst. (1995). A51, 416-413'
O 'D. Waasmaier & A. Kirfel. Acta Cryst. (1995). A51, 416-413'
loop_
_diffrn_radiation_type
'Cu K\a'
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
O1 Al1 O1 . 2_555 79.56(5) no
O1 Al1 O1 . 3_555 79.56(6) no
O1 Al1 O1 . 31_545 86.35(4) no
O1 Al1 O1 . 32_555 90.78(3) no
O1 Al1 O1 . 33_445 164.13(7) no
O1 Al1 O1 2_555 3_555 79.56(6) no
O1 Al1 O1 2_555 31_545 164.13(7) no
O1 Al1 O1 2_555 32_555 86.35(4) no
O1 Al1 O1 2_555 33_445 90.78(4) no
O1 Al1 O1 3_555 31_545 90.78(5) no
O1 Al1 O1 3_555 32_555 164.13(7) no
O1 Al1 O1 3_555 33_445 86.35(5) no
O1 Al1 O1 31_545 32_555 101.23(6) no
O1 Al1 O1 31_545 33_445 101.23(7) no
O1 Al1 O1 32_555 33_445 101.23(6) no
Al1 O1 Al1 . 4_555 84.73(7) no
Al1 O1 Al1 . 31_545 93.65(4) no
Al1 O1 Al1 . 22_554 132.18(3) no
Al1 O1 Al1 4_555 31_545 132.18(3) no
Al1 O1 Al1 4_555 22_554 93.65(4) no
Al1 O1 Al1 31_545 22_554 120.34(8) no
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
Al1 O1 . 1.9719(14) no
Al1 O1 2_555 1.9719(14) no
Al1 O1 3_555 1.9719(12) no
Al1 O1 31_545 1.8537(9) no
Al1 O1 32_555 1.8537(9) no
Al1 O1 33_445 1.8537(15) no
loop_
_pd_proc_wavelength
1.541802
