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#$Date: 2021-02-22 11:02:02 +0200 (Mon, 22 Feb 2021) $
#$Revision: 262133 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560526.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1560526
loop_
_publ_author_name
'Zhao, Haishuang'
'Krysiak, Yaşar'
'Hoffmann, Kristin'
'Barton, Bastian'
'Molina-Luna, Leopoldo'
'Neder, Reinhard B.'
'Kleebe, Hans-Joachim'
'Gesing, Thorsten M.'
'Schneider, Hartmut'
'Fischer, Reinhard X.'
'Kolb, Ute'
_publ_section_title
;
 Elucidating structural order and disorder phenomena in mullite-type Al 4
 B 2 O 9 by automated electron diffraction tomography
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              114
_journal_page_last               123
_journal_paper_doi               10.1016/j.jssc.2017.02.023
_journal_volume                  249
_journal_year                    2017
_chemical_formula_sum            'Al4 B2 O9'
_chemical_formula_weight         273.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90.930(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8130(10)
_cell_length_b                   5.5418(3)
_cell_length_c                   15.0593(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1236.07(13)
_computing_data_collection       ADT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR2014
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.780
_diffrn_measured_fraction_theta_max 0.780
_diffrn_measurement_device_type  'FEI Tecnai F30 ST'
_diffrn_measurement_method       'electron precession and ADT'
_diffrn_radiation_wavelength     0.0197
_diffrn_reflns_av_R_equivalents  0.1899
_diffrn_reflns_av_unetI/netI     0.1223
_diffrn_reflns_Laue_measured_fraction_full 0.780
_diffrn_reflns_Laue_measured_fraction_max 0.780
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1956
_diffrn_reflns_point_group_measured_fraction_full 0.780
_diffrn_reflns_point_group_measured_fraction_max 0.780
_diffrn_reflns_theta_full        0.564
_diffrn_reflns_theta_max         0.564
_diffrn_reflns_theta_min         0.037
_diffrn_source                   electron
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    2.940
_exptl_crystal_F_000             375
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.486
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         571
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      4.433
_refine_ls_R_factor_all          0.2961
_refine_ls_R_factor_gt           0.2873
_refine_ls_shift/su_max          0.615
_refine_ls_shift/su_mean         0.137
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5690
_refine_ls_wR_factor_ref         0.5768
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full
;
loop_         
 _restr_distance_atom_site_label_1   
 _restr_distance_atom_site_label_2
 _restr_distance_target
 B1   O9   1.38   'generated by SHELX DFIX'
 B1   O15  1.38   'generated by SHELX DFIX'
 B2   O7   1.42   'generated by SHELX DFIX'
 B2   O10  1.42   'generated by SHELX DFIX'
 B2   O13  1.42   'generated by SHELX DFIX'
 B3   O11  1.38   'generated by SHELX DFIX'
 B3   O14  1.38   'generated by SHELX DFIX'
 B4   O4   1.40   'generated by SHELX DFIX'
 B4   O6   1.40   'generated by SHELX DFIX'
;
_reflns_Friedel_fraction_max     .
_reflns_number_gt                555
_reflns_number_total             571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2017-249-114.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1560526
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Al1 Al 0.8626(10) 0.0000 0.3343(13) 0.016(5) Uiso 1.00
Al2 Al 0.8088(13) 0.0000 0.1637(16) 0.028(6) Uiso 1.00
Al3 Al 0.5754(11) 0.0000 0.0693(14) 0.019(5) Uiso 1.00
Al4 Al 0.6691(12) 0.0000 0.3372(14) 0.020(5) Uiso 1.00
Al5 Al 0.0001(6) 0.7444(19) 0.2429(8) 0.019(5) Uiso 1.00
Al6 Al 0.2500 0.2500 0.0000 0.017(6) Uiso 1.00
Al7 Al 0.2500 0.2500 0.5000 0.029(6) Uiso 1.00
B1 B 0.1014(20) 0.0000 0.1064(20) 0.028(11) Uiso 1.00
B2 B 0.3750(16) 0.0000 0.1131(17) 0.037(13) Uiso 1.00
B3 B 0.1238(20) 0.0000 0.3760(20) 0.032(12) Uiso 1.00
B4 B 0.3879(20) 0.0000 0.3872(20) 0.035(12) Uiso 1.00
O1 O 0.7627(18) 0.0000 0.2622(20) 0.033(8) Uiso 1.00
O2 O 0.7888(16) 0.0000 0.4274(20) 0.028(7) Uiso 1.00
O3 O 0.9145(20) 0.0000 0.2228(30) 0.055(11) Uiso 1.00
O4 O 0.9239(11) 0.7169(30) 0.3575(13) 0.021(5) Uiso 1.00
O6 O 0.3211(13) 0.0000 0.4495(16) 0.016(7) Uiso 1.00
O7 O 0.8194(11) 0.7135(30) 0.1046(13) 0.020(5) Uiso 1.00
O8 O 0.6993(19) 0.0000 0.0510(20) 0.037(8) Uiso 1.00
O9 O 0.0675(11) 0.7804(30) 0.1354(14) 0.023(5) Uiso 1.00
O10 O 0.4418(17) 0.0000 0.0459(19) 0.040(8) Uiso 1.00
O11 O 0.6625(10) 0.2819(30) 0.3987(13) 0.023(5) Uiso 1.00
O12 O 0.5730(18) 0.0000 0.2780(20) 0.032(8) Uiso 1.00
O13 O 0.4250(14) 0.0000 0.1958(15) 0.012(6) Uiso 1.00
O14 O 0.0684(15) 0.0000 0.3016(16) 0.020(7) Uiso 1.00
O15 O 0.8344(12) 0.0000 0.9584(14) 0.003(5) Uiso 1.00
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
