# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ga(Te3O7)Br
_database_code_depnum_ccdc_archive 'CCDC 2380471'
loop_
_audit_author_name
_audit_author_address
'Dandan Zhou'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-08-29 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-07-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ga O7 Te3, Br'
_chemical_formula_sum            'Br Ga O7 Te3'
_chemical_formula_weight         644.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8789(15)
_cell_length_b                   7.2613(8)
_cell_length_c                   10.8143(13)
_cell_angle_alpha                90
_cell_angle_beta                 108.529(13)
_cell_angle_gamma                90
_cell_volume                     809.99(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3124
_cell_measurement_temperature    292.15
_cell_measurement_theta_max      30.0320
_cell_measurement_theta_min      3.3790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.917
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6758
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.419
_diffrn_reflns_theta_min         3.431
_diffrn_ambient_temperature      292.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1818
_reflns_number_total             2138
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.276
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.294
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2138
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0161P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0497
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.86540(3) 0.60590(5) 0.57116(3) 0.00985(9) Uani 1 1 d . . . . .
Te3 Te 0.73200(3) 0.03392(5) 0.43027(3) 0.00901(9) Uani 1 1 d . . . . .
Te2 Te 0.40054(3) 0.50302(4) 0.73638(3) 0.00835(9) Uani 1 1 d . . . . .
Ga1 Ga 0.61215(6) 0.37437(8) 0.58695(5) 0.00830(13) Uani 1 1 d . . . . .
Br1 Br 0.99558(6) 0.20875(9) 0.62742(5) 0.02239(14) Uani 1 1 d . . . . .
O7 O 0.5886(4) -0.1034(5) 0.3298(3) 0.0113(8) Uani 1 1 d . . . . .
O4 O 0.4602(4) 0.5010(5) 0.5889(3) 0.0096(8) Uani 1 1 d . . . . .
O5 O 0.3704(4) 0.7582(5) 0.7416(3) 0.0104(8) Uani 1 1 d . . . . .
O2 O 0.7780(4) 0.5021(5) 0.4062(3) 0.0165(9) Uani 1 1 d . . . . .
O6 O 0.6351(4) 0.1448(5) 0.5246(3) 0.0131(8) Uani 1 1 d . . . . .
O1 O 0.7724(4) 0.8327(5) 0.5561(3) 0.0161(9) Uani 1 1 d . . . . .
O3 O 0.7605(4) 0.5048(5) 0.6595(3) 0.0123(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O2 1.891(3) . ?
Te1 O1 1.912(4) . ?
Te1 O3 1.856(4) . ?
Te3 O7 1.879(3) . ?
Te3 O5 2.378(3) 3_666 ?
Te3 O6 1.867(3) . ?
Te3 O1 1.949(3) 1_545 ?
Te2 O7 2.103(4) 4_566 ?
Te2 O4 1.903(3) . ?
Te2 O5 1.885(3) . ?
Te2 O2 2.061(4) 3_666 ?
Ga1 O4 1.897(4) . ?
Ga1 O4 2.026(3) 3_666 ?
Ga1 O5 1.991(3) 2_646 ?
Ga1 O6 1.844(3) . ?
Ga1 O3 1.820(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Te1 O1 99.74(16) . . ?
O3 Te1 O2 96.93(17) . . ?
O3 Te1 O1 89.39(16) . . ?
O7 Te3 O5 77.79(13) . 3_666 ?
O7 Te3 O1 88.14(16) . 1_545 ?
O6 Te3 O7 92.04(16) . . ?
O6 Te3 O5 87.00(14) . 3_666 ?
O6 Te3 O1 89.02(15) . 1_545 ?
O1 Te3 O5 165.21(15) 1_545 3_666 ?
O4 Te2 O7 82.32(15) . 4_566 ?
O4 Te2 O2 82.21(15) . 3_666 ?
O5 Te2 O7 78.29(15) . 4_566 ?
O5 Te2 O4 98.14(14) . . ?
O5 Te2 O2 84.74(15) . 3_666 ?
O2 Te2 O7 155.11(15) 3_666 4_566 ?
O4 Ga1 O4 73.39(16) . 3_666 ?
O4 Ga1 O5 91.17(15) . 2_646 ?
O5 Ga1 O4 163.22(16) 2_646 3_666 ?
O6 Ga1 O4 96.78(14) . 3_666 ?
O6 Ga1 O4 131.41(17) . . ?
O6 Ga1 O5 88.48(14) . 2_646 ?
O3 Ga1 O4 113.55(16) . . ?
O3 Ga1 O4 101.47(15) . 3_666 ?
O3 Ga1 O5 90.58(15) . 2_646 ?
O3 Ga1 O6 115.04(18) . . ?
Te3 O7 Te2 126.57(18) . 4_565 ?
Te2 O4 Ga1 130.44(19) . 3_666 ?
Ga1 O4 Te2 122.93(18) . . ?
Ga1 O4 Ga1 106.61(16) . 3_666 ?
Te2 O5 Te3 130.03(16) . 3_666 ?
Te2 O5 Ga1 118.56(16) . 2_656 ?
Ga1 O5 Te3 109.95(15) 2_656 3_666 ?
Te1 O2 Te2 141.7(2) . 3_666 ?
Ga1 O6 Te3 139.0(2) . . ?
Te1 O1 Te3 134.47(19) . 1_565 ?
Ga1 O3 Te1 126.17(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Te3 O6 Ga1 -137.1(3) . . . . ?
O7 Te2 O5 Te3 124.8(2) 4_566 . . 3_666 ?
O7 Te2 O5 Ga1 -70.5(2) 4_566 . . 2_656 ?
O4 Te2 O5 Te3 44.5(3) . . . 3_666 ?
O4 Te2 O5 Ga1 -150.8(2) . . . 2_656 ?
O4 Ga1 O4 Te2 -178.8(3) 3_666 . . . ?
O4 Ga1 O4 Ga1 0.001(0) 3_666 . . 3_666 ?
O4 Ga1 O6 Te3 137.3(3) . . . . ?
O4 Ga1 O6 Te3 63.5(3) 3_666 . . . ?
O4 Ga1 O3 Te1 -33.7(3) 3_666 . . . ?
O4 Ga1 O3 Te1 -110.4(2) . . . . ?
O5 Te3 O7 Te2 -38.8(2) 3_666 . . 4_565 ?
O5 Te3 O6 Ga1 -59.5(3) 3_666 . . . ?
O5 Ga1 O4 Te2 7.9(2) 2_646 . . . ?
O5 Ga1 O4 Ga1 -173.33(17) 2_646 . . 3_666 ?
O5 Ga1 O6 Te3 -132.5(3) 2_646 . . . ?
O5 Ga1 O3 Te1 158.0(2) 2_646 . . . ?
O2 Te1 O3 Ga1 -6.5(3) . . . . ?
O2 Te2 O5 Te3 -36.9(2) 3_666 . . 3_666 ?
O2 Te2 O5 Ga1 127.8(2) 3_666 . . 2_656 ?
O6 Te3 O7 Te2 47.7(2) . . . 4_565 ?
O6 Ga1 O4 Te2 96.9(3) . . . . ?
O6 Ga1 O4 Ga1 -84.3(2) . . . 3_666 ?
O6 Ga1 O3 Te1 69.4(3) . . . . ?
O1 Te1 O2 Te2 -30.2(4) . . . 3_666 ?
O1 Te1 O3 Ga1 93.2(3) . . . . ?
O1 Te3 O7 Te2 136.6(2) 1_545 . . 4_565 ?
O1 Te3 O6 Ga1 134.8(3) 1_545 . . . ?
O3 Te1 O2 Te2 60.4(4) . . . 3_666 ?
O3 Ga1 O4 Te2 -83.3(2) . . . . ?
O3 Ga1 O4 Ga1 95.53(18) . . . 3_666 ?
O3 Ga1 O6 Te3 -42.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ga2(OH)(TeO3)(Te2O5)Br
_database_code_depnum_ccdc_archive 'CCDC 2380472'
loop_
_audit_author_name
_audit_author_address
'Dandan Zhou'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-08-29 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-08-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ga2 O9 Te3, Br'
_chemical_formula_sum            'Br Ga2 O9 Te3'
_chemical_formula_weight         746.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   16.0138(4)
_cell_length_b                   7.0036(2)
_cell_length_c                   8.4023(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     942.35(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8327
_cell_measurement_temperature    297.99(10)
_cell_measurement_theta_max      30.4080
_cell_measurement_theta_min      2.5260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    19.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11459
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.544
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -55.00   0.50    0.05    --   -9.35 -57.00 -90.00   54
  2  ω    -43.00  11.00   0.50    0.05    --   -9.35 -57.00 -90.00  108
  3  ω    -18.00  24.00   0.50    0.05    --   -9.35 -99.00 -60.00   84
  4  ω    -12.00  13.00   0.50    0.05    --   -9.35 -99.00  30.00   50
  5  ω     35.00  69.00   0.50    0.05    --   10.05-145.00 -42.00   68
  6  ω    -15.00  35.00   0.50    0.05    --   10.05 -99.00-120.00  100
  7  ω    -21.00  64.00   0.50    0.05    --   -9.35  19.00-120.00  170
  8  ω    -32.00  65.00   0.50    0.05    --   -9.35  57.00 120.00  194
  9  ω    -74.00 -29.00   0.50    0.05    --   -9.35 145.00   9.00   90
 10  ω    -62.00 -37.00   0.50    0.05    --   -9.35 126.00-158.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                1876
_reflns_number_total             1911
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.500
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.336
_refine_ls_abs_structure_details 
;
 Flack x determined using 822 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1911
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0586
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te3 Te 0.12556(4) 0.33215(9) 0.73660(9) 0.00577(16) Uani 1 1 d . . . . .
Te2 Te 0.22076(4) 0.78415(11) 0.63099(9) 0.00860(17) Uani 1 1 d . . . . .
Te1 Te 0.53837(4) 0.89134(9) 0.24616(10) 0.00696(17) Uani 1 1 d . . . . .
Ga2 Ga 0.05664(8) 0.6564(2) 0.42627(14) 0.0056(3) Uani 1 1 d . . . . .
Ga1 Ga 0.43745(8) 0.6582(2) 0.55888(14) 0.0062(3) Uani 1 1 d . . . . .
Br1 Br 0.23863(10) 0.17388(19) 0.46802(16) 0.0251(4) Uani 1 1 d . . . . .
O9 O 0.4142(4) 0.4879(10) 0.7440(10) 0.0055(13) Uani 1 1 d . U . . .
O1 O 0.5221(4) 1.1677(10) 0.2466(11) 0.0070(13) Uani 1 1 d . U . . .
O8 O 0.0627(5) 0.4377(13) 0.9094(9) 0.0092(18) Uani 1 1 d . . . . .
O7 O 0.0563(5) 0.4340(12) 0.5742(9) 0.0076(18) Uani 1 1 d . . . . .
O4 O 0.1722(5) 0.7203(13) 0.4375(9) 0.0110(18) Uani 1 1 d . U . . .
O6 O 0.2051(4) 0.5315(11) 0.7314(12) 0.0147(16) Uani 1 1 d . . . . .
O3 O 0.4628(6) 0.8510(14) 0.4070(11) 0.0139(19) Uani 1 1 d . U . . .
O2 O 0.4598(5) 0.8436(14) 0.0878(10) 0.015(2) Uani 1 1 d . U . . .
O5 O 0.3267(5) 0.7405(15) 0.5585(11) 0.018(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te3 O8 1.915(8) . ?
Te3 O7 1.898(7) . ?
Te3 O6 1.890(7) . ?
Te2 O4 1.857(8) . ?
Te2 O6 1.977(8) . ?
Te2 O5 1.828(8) . ?
Te1 O1 1.953(7) . ?
Te1 O3 1.836(9) . ?
Te1 O2 1.862(9) . ?
Ga2 O9 1.989(8) 4_554 ?
Ga2 O1 2.026(9) 3_475 ?
Ga2 O8 2.027(8) 2_564 ?
Ga2 O7 1.993(8) . ?
Ga2 O4 1.906(8) . ?
Ga2 O2 1.905(9) 4 ?
Ga1 O9 1.995(8) . ?
Ga1 O1 2.096(9) 2_675 ?
Ga1 O8 1.991(9) 4_554 ?
Ga1 O7 2.014(8) 3_565 ?
Ga1 O3 1.902(10) . ?
Ga1 O5 1.865(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Te3 O8 95.3(3) . . ?
O6 Te3 O8 95.0(4) . . ?
O6 Te3 O7 95.7(4) . . ?
O4 Te2 O6 96.0(4) . . ?
O5 Te2 O4 93.3(4) . . ?
O5 Te2 O6 96.3(4) . . ?
O3 Te1 O1 93.6(4) . . ?
O3 Te1 O2 93.0(3) . . ?
O2 Te1 O1 95.1(4) . . ?
O9 Ga2 O1 81.4(3) 4_554 3_475 ?
O9 Ga2 O8 88.5(3) 4_554 2_564 ?
O9 Ga2 O7 91.0(3) 4_554 . ?
O1 Ga2 O8 83.5(3) 3_475 2_564 ?
O7 Ga2 O1 159.9(3) . 3_475 ?
O7 Ga2 O8 77.7(3) . 2_564 ?
O4 Ga2 O9 87.1(3) . 4_554 ?
O4 Ga2 O1 99.2(3) . 3_475 ?
O4 Ga2 O8 174.5(4) . 2_564 ?
O4 Ga2 O7 98.9(3) . . ?
O2 Ga2 O9 171.6(4) 4 4_554 ?
O2 Ga2 O1 94.3(4) 4 3_475 ?
O2 Ga2 O8 98.2(4) 4 2_564 ?
O2 Ga2 O7 95.3(4) 4 . ?
O2 Ga2 O4 86.4(4) 4 . ?
O9 Ga1 O1 79.6(3) . 2_675 ?
O9 Ga1 O7 86.3(3) . 3_565 ?
O8 Ga1 O9 91.6(3) 4_554 . ?
O8 Ga1 O1 157.9(3) 4_554 2_675 ?
O8 Ga1 O7 78.0(3) 4_554 3_565 ?
O7 Ga1 O1 81.1(3) 3_565 2_675 ?
O3 Ga1 O9 170.9(4) . . ?
O3 Ga1 O1 91.5(4) . 2_675 ?
O3 Ga1 O8 97.3(4) . 4_554 ?
O3 Ga1 O7 93.9(4) . 3_565 ?
O5 Ga1 O9 90.5(3) . . ?
O5 Ga1 O1 96.6(4) . 2_675 ?
O5 Ga1 O8 103.7(4) . 4_554 ?
O5 Ga1 O7 176.4(4) . 3_565 ?
O5 Ga1 O3 89.0(4) . . ?
Ga2 O9 Ga1 101.6(3) 4 . ?
Te1 O1 Ga2 124.6(5) . 3_575 ?
Te1 O1 Ga1 122.3(4) . 2_674 ?
Ga2 O1 Ga1 97.0(3) 3_575 2_674 ?
Te3 O8 Ga2 115.0(4) . 2_565 ?
Te3 O8 Ga1 141.1(5) . 4 ?
Ga1 O8 Ga2 101.9(4) 4 2_565 ?
Te3 O7 Ga2 137.8(4) . . ?
Te3 O7 Ga1 118.5(4) . 3_465 ?
Ga2 O7 Ga1 102.3(3) . 3_465 ?
Te2 O4 Ga2 120.5(4) . . ?
Te3 O6 Te2 139.1(4) . . ?
Te1 O3 Ga1 138.1(6) . . ?
Te1 O2 Ga2 136.6(5) . 4_554 ?
Te2 O5 Ga1 159.0(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9 Ga1 O5 Te2 17.9(18) . . . . ?
O1 Te1 O3 Ga1 -160.1(8) . . . . ?
O1 Te1 O2 Ga2 151.2(7) . . . 4_554 ?
O1 Ga1 O5 Te2 -61.7(18) 2_675 . . . ?
O8 Te3 O7 Ga2 98.9(7) . . . . ?
O8 Te3 O7 Ga1 -65.0(4) . . . 3_465 ?
O8 Te3 O6 Te2 -88.2(8) . . . . ?
O8 Ga1 O5 Te2 109.6(17) 4_554 . . . ?
O7 Te3 O6 Te2 7.7(8) . . . . ?
O4 Te2 O5 Ga1 -139.6(18) . . . . ?
O6 Te3 O7 Ga2 3.4(7) . . . . ?
O6 Te3 O7 Ga1 -160.6(5) . . . 3_465 ?
O6 Te2 O4 Ga2 64.8(5) . . . . ?
O6 Te2 O5 Ga1 -43.2(18) . . . . ?
O3 Te1 O2 Ga2 -114.9(8) . . . 4_554 ?
O3 Ga1 O5 Te2 -153.1(18) . . . . ?
O2 Te1 O3 Ga1 104.6(8) . . . . ?
O5 Te2 O4 Ga2 161.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Al2(OH)(TeO3)(Te2O5)Br
_database_code_depnum_ccdc_archive 'CCDC 2380475'
loop_
_audit_author_name
_audit_author_address
'Dandan Zhou'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-08-29 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al2 Br O9 Te3'
_chemical_formula_weight         660.67

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   'P c a 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   15.7796(5)
_cell_length_b                   6.8824(2)
_cell_length_c                   8.2042(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     890.99(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9390
_cell_measurement_theta_min      3.5500
_cell_measurement_theta_max      30.4560

_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_description       needle
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1156
_exptl_absorpt_coefficient_mu    14.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.21647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10899
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         24.96
_reflns_number_total             1564
_reflns_number_gt                1546
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0276P)²+4.9489P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_number_reflns         1564
_refine_ls_number_parameters     137
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0519
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te3 Te 0.12395(3) 0.32460(7) 0.73787(7) 0.00309(12) Uani 1 1 d . . .
Te2 Te 0.22279(3) 0.77732(7) 0.63175(6) 0.00488(13) Uani 1 1 d . . .
Te1 Te 0.54076(3) 0.89032(6) 0.24456(8) 0.00327(12) Uani 1 1 d . . .
Al2 Al 0.05597(16) 0.6527(4) 0.4264(3) 0.0027(5) Uani 1 1 d . . .
Al1 Al 0.43922(17) 0.6543(4) 0.5608(3) 0.0036(5) Uani 1 1 d . . .
Br1 Br 0.23987(6) 0.16620(11) 0.46816(10) 0.0104(2) Uani 1 1 d . . .
O9 O 0.4159(3) 0.4877(7) 0.7446(8) 0.0038(10) Uani 1 1 d U . .
O1 O 0.5245(3) 1.1727(7) 0.2448(8) 0.0038(10) Uani 1 1 d U . .
O8 O 0.0608(4) 0.4381(9) 0.9125(7) 0.0042(12) Uani 1 1 d U . .
O7 O 0.0552(4) 0.4368(9) 0.5722(7) 0.0047(12) Uani 1 1 d U . .
O4 O 0.1688(4) 0.7114(9) 0.4375(7) 0.0070(12) Uani 1 1 d U . .
O6 O 0.2082(3) 0.5198(7) 0.7320(9) 0.0064(11) Uani 1 1 d . . .
O3 O 0.4642(4) 0.8423(9) 0.4083(8) 0.0062(13) Uani 1 1 d . . .
O2 O 0.4622(4) 0.8410(9) 0.0825(7) 0.0048(12) Uani 1 1 d U . .
O5 O 0.3295(4) 0.7271(9) 0.5534(7) 0.0063(12) Uani 1 1 d U . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te3 O6 1.891(5) . ?
Te3 O7 1.903(6) . ?
Te3 O8 1.912(6) . ?
Te2 O5 1.835(6) . ?
Te2 O4 1.863(6) . ?
Te2 O6 1.967(5) . ?
Te2 Br1 3.0062(10) 1_565 ?
Te1 O3 1.836(6) . ?
Te1 O2 1.849(6) . ?
Te1 O1 1.960(5) . ?
Al2 O4 1.828(6) . ?
Al2 O2 1.844(6) 4 ?
Al2 O7 1.908(6) . ?
Al2 O9 1.927(6) 4_554 ?
Al2 O8 1.949(7) 2_564 ?
Al2 O1 1.978(6) 3_475 ?
Al2 Al1 3.000(3) 4_554 ?
Al1 O5 1.803(7) . ?
Al1 O3 1.843(7) . ?
Al1 O8 1.922(6) 4_554 ?
Al1 O9 1.929(6) . ?
Al1 O7 1.936(7) 3_565 ?
Al1 O1 2.006(7) 2_675 ?
Al1 Al2 3.000(3) 4 ?
Br1 Te2 3.0062(9) 1_545 ?
O9 Al2 1.927(6) 4 ?
O1 Al2 1.978(6) 3_575 ?
O1 Al1 2.006(7) 2_674 ?
O8 Al1 1.922(6) 4 ?
O8 Al2 1.949(7) 2_565 ?
O7 Al1 1.936(7) 3_465 ?
O2 Al2 1.844(6) 4_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Te3 O7 95.4(3) . . ?
O6 Te3 O8 95.5(3) . . ?
O7 Te3 O8 94.14(19) . . ?
O5 Te2 O4 94.3(3) . . ?
O5 Te2 O6 94.8(2) . . ?
O4 Te2 O6 94.9(3) . . ?
O5 Te2 Br1 85.93(19) . 1_565 ?
O4 Te2 Br1 82.86(18) . 1_565 ?
O6 Te2 Br1 177.66(18) . 1_565 ?
O3 Te1 O2 93.0(2) . . ?
O3 Te1 O1 95.3(3) . . ?
O2 Te1 O1 95.4(3) . . ?
O4 Al2 O2 87.8(3) . 4 ?
O4 Al2 O7 98.5(3) . . ?
O2 Al2 O7 96.4(3) 4 . ?
O4 Al2 O9 86.8(2) . 4_554 ?
O2 Al2 O9 171.0(3) 4 4_554 ?
O7 Al2 O9 91.6(3) . 4_554 ?
O4 Al2 O8 174.0(3) . 2_564 ?
O2 Al2 O8 96.9(3) 4 2_564 ?
O7 Al2 O8 77.3(3) . 2_564 ?
O9 Al2 O8 89.0(2) 4_554 2_564 ?
O4 Al2 O1 98.5(3) . 3_475 ?
O2 Al2 O1 93.3(3) 4 3_475 ?
O7 Al2 O1 160.7(3) . 3_475 ?
O9 Al2 O1 80.4(3) 4_554 3_475 ?
O8 Al2 O1 85.0(2) 2_564 3_475 ?
O4 Al2 Al1 91.4(2) . 4_554 ?
O2 Al2 Al1 134.1(2) 4 4_554 ?
O7 Al2 Al1 129.0(2) . 4_554 ?
O9 Al2 Al1 38.95(17) 4_554 4_554 ?
O8 Al2 Al1 88.1(2) 2_564 4_554 ?
O1 Al2 Al1 41.49(18) 3_475 4_554 ?
O5 Al1 O3 89.3(3) . . ?
O5 Al1 O8 101.2(3) . 4_554 ?
O3 Al1 O8 96.5(3) . 4_554 ?
O5 Al1 O9 90.5(3) . . ?
O3 Al1 O9 171.4(3) . . ?
O8 Al1 O9 92.0(3) 4_554 . ?
O5 Al1 O7 177.1(3) . 3_565 ?
O3 Al1 O7 93.3(3) . 3_565 ?
O8 Al1 O7 77.3(3) 4_554 3_565 ?
O9 Al1 O7 87.1(2) . 3_565 ?
O5 Al1 O1 97.7(3) . 2_675 ?
O3 Al1 O1 91.9(3) . 2_675 ?
O8 Al1 O1 159.4(3) 4_554 2_675 ?
O9 Al1 O1 79.6(2) . 2_675 ?
O7 Al1 O1 83.5(2) 3_565 2_675 ?
O5 Al1 Al2 93.4(2) . 4 ?
O3 Al1 Al2 132.5(2) . 4 ?
O8 Al1 Al2 129.1(2) 4_554 4 ?
O9 Al1 Al2 38.89(18) . 4 ?
O7 Al1 Al2 85.8(2) 3_565 4 ?
O1 Al1 Al2 40.78(17) 2_675 4 ?
Al2 O9 Al1 102.2(2) 4 . ?
Te1 O1 Al2 124.7(3) . 3_575 ?
Te1 O1 Al1 123.4(3) . 2_674 ?
Al2 O1 Al1 97.7(2) 3_575 2_674 ?
Te3 O8 Al1 142.3(3) . 4 ?
Te3 O8 Al2 113.9(3) . 2_565 ?
Al1 O8 Al2 102.2(3) 4 2_565 ?
Te3 O7 Al2 139.5(3) . . ?
Te3 O7 Al1 116.2(3) . 3_465 ?
Al2 O7 Al1 103.2(3) . 3_465 ?
Al2 O4 Te2 122.8(3) . . ?
Te3 O6 Te2 137.1(3) . . ?
Te1 O3 Al1 139.8(4) . . ?
Al2 O2 Te1 137.1(4) 4_554 . ?
Al1 O5 Te2 157.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Al1 O9 Al2 -94.8(3) . . . 4 ?
O3 Al1 O9 Al2 -6.4(19) . . . 4 ?
O8 Al1 O9 Al2 164.0(3) 4_554 . . 4 ?
O7 Al1 O9 Al2 86.9(3) 3_565 . . 4 ?
O1 Al1 O9 Al2 3.0(2) 2_675 . . 4 ?
O3 Te1 O1 Al2 66.3(4) . . . 3_575 ?
O2 Te1 O1 Al2 159.8(3) . . . 3_575 ?
O3 Te1 O1 Al1 -162.9(3) . . . 2_674 ?
O2 Te1 O1 Al1 -69.4(3) . . . 2_674 ?
O6 Te3 O8 Al1 -1.8(6) . . . 4 ?
O7 Te3 O8 Al1 -97.6(6) . . . 4 ?
O6 Te3 O8 Al2 160.1(3) . . . 2_565 ?
O7 Te3 O8 Al2 64.2(3) . . . 2_565 ?
O6 Te3 O7 Al2 3.0(6) . . . . ?
O8 Te3 O7 Al2 98.9(6) . . . . ?
O6 Te3 O7 Al1 -162.5(3) . . . 3_465 ?
O8 Te3 O7 Al1 -66.6(3) . . . 3_465 ?
O4 Al2 O7 Te3 17.4(6) . . . . ?
O2 Al2 O7 Te3 -71.3(5) 4 . . . ?
O9 Al2 O7 Te3 104.4(5) 4_554 . . . ?
O8 Al2 O7 Te3 -167.0(5) 2_564 . . . ?
O1 Al2 O7 Te3 169.0(6) 3_475 . . . ?
Al1 Al2 O7 Te3 116.1(5) 4_554 . . . ?
O4 Al2 O7 Al1 -176.0(3) . . . 3_465 ?
O2 Al2 O7 Al1 95.3(3) 4 . . 3_465 ?
O9 Al2 O7 Al1 -89.0(3) 4_554 . . 3_465 ?
O8 Al2 O7 Al1 -0.4(3) 2_564 . . 3_465 ?
O1 Al2 O7 Al1 -24.4(10) 3_475 . . 3_465 ?
Al1 Al2 O7 Al1 -77.3(4) 4_554 . . 3_465 ?
O2 Al2 O4 Te2 36.7(4) 4 . . . ?
O7 Al2 O4 Te2 -59.4(4) . . . . ?
O9 Al2 O4 Te2 -150.5(4) 4_554 . . . ?
O8 Al2 O4 Te2 -104(3) 2_564 . . . ?
O1 Al2 O4 Te2 129.7(4) 3_475 . . . ?
Al1 Al2 O4 Te2 170.8(3) 4_554 . . . ?
O5 Te2 O4 Al2 161.4(4) . . . . ?
O6 Te2 O4 Al2 66.2(4) . . . . ?
Br1 Te2 O4 Al2 -113.2(4) 1_565 . . . ?
O7 Te3 O6 Te2 10.1(5) . . . . ?
O8 Te3 O6 Te2 -84.6(5) . . . . ?
O5 Te2 O6 Te3 -132.6(5) . . . . ?
O4 Te2 O6 Te3 -37.9(5) . . . . ?
Br1 Te2 O6 Te3 -24(5) 1_565 . . . ?
O2 Te1 O3 Al1 105.9(6) . . . . ?
O1 Te1 O3 Al1 -158.4(5) . . . . ?
O5 Al1 O3 Te1 -151.4(6) . . . . ?
O8 Al1 O3 Te1 -50.2(6) 4_554 . . . ?
O9 Al1 O3 Te1 120.1(17) . . . . ?
O7 Al1 O3 Te1 27.4(6) 3_565 . . . ?
O1 Al1 O3 Te1 110.9(5) 2_675 . . . ?
Al2 Al1 O3 Te1 114.7(5) 4 . . . ?
O3 Te1 O2 Al2 -110.8(5) . . . 4_554 ?
O1 Te1 O2 Al2 153.6(5) . . . 4_554 ?
O3 Al1 O5 Te2 -143.8(10) . . . . ?
O8 Al1 O5 Te2 119.7(9) 4_554 . . . ?
O9 Al1 O5 Te2 27.6(10) . . . . ?
O7 Al1 O5 Te2 62(6) 3_565 . . . ?
O1 Al1 O5 Te2 -52.0(10) 2_675 . . . ?
Al2 Al1 O5 Te2 -11.2(10) 4 . . . ?
O4 Te2 O5 Al1 -148.9(10) . . . . ?
O6 Te2 O5 Al1 -53.6(10) . . . . ?
Br1 Te2 O5 Al1 128.6(10) 1_565 . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.96
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.949
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.186
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ga2(OH)(TeO3)(Te2O5)Cl
_database_code_depnum_ccdc_archive 'CCDC 2380474'
loop_
_audit_author_name
_audit_author_address
'Dandan Zhou'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-08-29 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-08-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ga2 O9 Te3, Cl'
_chemical_formula_sum            'Cl Ga2 O9 Te3'
_chemical_formula_weight         701.69
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   15.7196(12)
_cell_length_b                   6.9503(7)
_cell_length_c                   8.3540(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     912.72(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1548
_cell_measurement_temperature    294.15
_cell_measurement_theta_max      30.3200
_cell_measurement_theta_min      2.7920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.624
_exptl_absorpt_correction_T_max  0.311
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8678
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.591
_diffrn_ambient_temperature      294.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    0.926
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                1511
_reflns_number_total             1548
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.018
_refine_diff_density_min         -2.117
_refine_diff_density_rms         0.376
_refine_ls_abs_structure_details 
;
 Flack x determined using 646 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1548
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+0.0403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0658
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O8) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O3) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2) = Uanis(O1)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te3 Te 0.12960(4) 0.33609(11) 0.73605(13) 0.0045(2) Uani 1 1 d . . . . .
Te2 Te 0.22021(4) 0.79716(13) 0.63157(12) 0.0071(2) Uani 1 1 d . . . . .
Te1 Te 0.54206(4) 0.89241(11) 0.24475(13) 0.0054(2) Uani 1 1 d . . . . .
Ga2 Ga 0.05625(9) 0.6574(2) 0.42481(19) 0.0048(4) Uani 1 1 d . . . . .
Ga1 Ga 0.43816(9) 0.6604(2) 0.55860(19) 0.0040(4) Uani 1 1 d . . . . .
Cl1 Cl 0.2370(3) 0.1797(6) 0.4729(6) 0.0254(10) Uani 1 1 d . . . . .
O9 O 0.4124(4) 0.4886(12) 0.7392(14) 0.0055(16) Uani 1 1 d . U . . .
O1 O 0.5205(5) 1.1675(12) 0.2451(15) 0.0091(14) Uani 1 1 d . . . . .
O8 O 0.0647(5) 0.4394(15) 0.9089(13) 0.006(2) Uani 1 1 d . U . . .
O7 O 0.0586(5) 0.4363(16) 0.5725(13) 0.010(2) Uani 1 1 d . . . . .
O4 O 0.1720(6) 0.7348(15) 0.4354(12) 0.013(2) Uani 1 1 d . . . . .
O6 O 0.2093(5) 0.5400(14) 0.7283(14) 0.012(2) Uani 1 1 d . U . . .
O3 O 0.4683(8) 0.847(2) 0.4089(18) 0.030(2) Uani 1 1 d . U . . .
O2 O 0.4626(5) 0.8419(15) 0.0895(12) 0.0091(14) Uani 1 1 d . U . . .
O5 O 0.3283(6) 0.7632(16) 0.5563(14) 0.019(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te3 O8 1.908(10) . ?
Te3 O7 1.897(10) . ?
Te3 O6 1.893(9) . ?
Te2 O4 1.857(10) . ?
Te2 O6 1.969(10) . ?
Te2 O5 1.826(10) . ?
Te1 O1 1.942(9) . ?
Te1 O3 1.823(14) . ?
Te1 O2 1.835(10) . ?
Ga2 O9 2.006(11) 4_554 ?
Ga2 O1 2.013(11) 3_475 ?
Ga2 O8 2.022(9) 2_564 ?
Ga2 O7 1.971(10) . ?
Ga2 O4 1.899(9) . ?
Ga2 O2 1.904(10) 4 ?
Ga1 O9 1.966(10) . ?
Ga1 O1 2.069(11) 2_675 ?
Ga1 O8 1.981(11) 4_554 ?
Ga1 O7 2.012(9) 3_565 ?
Ga1 O3 1.862(14) . ?
Ga1 O5 1.870(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Te3 O8 95.3(4) . . ?
O6 Te3 O8 95.6(4) . . ?
O6 Te3 O7 95.2(4) . . ?
O4 Te2 O6 96.6(5) . . ?
O5 Te2 O4 92.6(5) . . ?
O5 Te2 O6 96.0(4) . . ?
O3 Te1 O1 93.4(5) . . ?
O3 Te1 O2 93.8(5) . . ?
O2 Te1 O1 94.0(5) . . ?
O9 Ga2 O1 81.1(4) 4_554 3_475 ?
O9 Ga2 O8 89.2(4) 4_554 2_564 ?
O1 Ga2 O8 83.6(4) 3_475 2_564 ?
O7 Ga2 O9 91.3(5) . 4_554 ?
O7 Ga2 O1 160.7(4) . 3_475 ?
O7 Ga2 O8 78.4(4) . 2_564 ?
O4 Ga2 O9 88.1(4) . 4_554 ?
O4 Ga2 O1 97.5(4) . 3_475 ?
O4 Ga2 O8 176.8(4) . 2_564 ?
O4 Ga2 O7 100.0(4) . . ?
O4 Ga2 O2 85.7(4) . 4 ?
O2 Ga2 O9 172.2(4) 4 4_554 ?
O2 Ga2 O1 95.1(4) 4 3_475 ?
O2 Ga2 O8 97.2(4) 4 2_564 ?
O2 Ga2 O7 94.4(5) 4 . ?
O9 Ga1 O1 80.7(4) . 2_675 ?
O9 Ga1 O8 90.5(4) . 4_554 ?
O9 Ga1 O7 86.9(4) . 3_565 ?
O8 Ga1 O1 158.6(4) 4_554 2_675 ?
O8 Ga1 O7 78.4(4) 4_554 3_565 ?
O7 Ga1 O1 81.6(4) 3_565 2_675 ?
O3 Ga1 O9 172.0(5) . . ?
O3 Ga1 O1 91.3(5) . 2_675 ?
O3 Ga1 O8 97.0(5) . 4_554 ?
O3 Ga1 O7 91.8(5) . 3_565 ?
O3 Ga1 O5 87.9(5) . . ?
O5 Ga1 O9 92.8(4) . . ?
O5 Ga1 O1 94.4(4) . 2_675 ?
O5 Ga1 O8 105.6(4) . 4_554 ?
O5 Ga1 O7 176.0(5) . 3_565 ?
Ga1 O9 Ga2 100.8(4) . 4 ?
Te1 O1 Ga2 123.2(6) . 3_575 ?
Te1 O1 Ga1 120.9(5) . 2_674 ?
Ga2 O1 Ga1 97.1(4) 3_575 2_674 ?
Te3 O8 Ga2 115.3(5) . 2_565 ?
Te3 O8 Ga1 141.4(5) . 4 ?
Ga1 O8 Ga2 101.2(4) 4 2_565 ?
Te3 O7 Ga2 138.4(5) . . ?
Te3 O7 Ga1 118.2(5) . 3_465 ?
Ga2 O7 Ga1 101.9(4) . 3_465 ?
Te2 O4 Ga2 119.9(5) . . ?
Te3 O6 Te2 138.7(5) . . ?
Te1 O3 Ga1 142.0(8) . . ?
Te1 O2 Ga2 138.2(5) . 4_554 ?
Te2 O5 Ga1 154.9(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9 Ga2 O4 Te2 -148.1(6) 4_554 . . . ?
O9 Ga1 O5 Te2 6.1(17) . . . . ?
O1 Te1 O3 Ga1 -164.8(12) . . . . ?
O1 Te1 O2 Ga2 151.6(8) . . . 4_554 ?
O1 Ga2 O4 Te2 131.2(6) 3_475 . . . ?
O1 Ga1 O3 Te1 113.8(12) 2_675 . . . ?
O1 Ga1 O5 Te2 -74.8(17) 2_675 . . . ?
O8 Te3 O7 Ga2 98.8(9) . . . . ?
O8 Te3 O7 Ga1 -64.5(6) . . . 3_465 ?
O8 Te3 O6 Te2 -84.9(9) . . . . ?
O8 Ga1 O3 Te1 -46.4(13) 4_554 . . . ?
O8 Ga1 O5 Te2 97.4(16) 4_554 . . . ?
O7 Te3 O6 Te2 10.9(9) . . . . ?
O7 Ga2 O4 Te2 -57.0(7) . . . . ?
O7 Ga1 O3 Te1 32.1(12) 3_565 . . . ?
O4 Te2 O5 Ga1 -127.0(17) . . . . ?
O6 Te3 O7 Ga2 2.7(9) . . . . ?
O6 Te3 O7 Ga1 -160.7(6) . . . 3_465 ?
O6 Te2 O4 Ga2 63.9(6) . . . . ?
O6 Te2 O5 Ga1 -30.1(17) . . . . ?
O3 Te1 O2 Ga2 -114.8(10) . . . 4_554 ?
O3 Ga1 O5 Te2 -165.9(17) . . . . ?
O2 Te1 O3 Ga1 100.9(13) . . . . ?
O2 Ga2 O4 Te2 36.6(6) 4 . . . ?
O5 Te2 O4 Ga2 160.3(6) . . . . ?
O5 Ga1 O3 Te1 -151.9(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Al2(OH)(TeO3)(Te2O5)Cl
_database_code_depnum_ccdc_archive 'CCDC 2380476'
loop_
_audit_author_name
_audit_author_address
'Dandan Zhou'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-08-29 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-08-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Al2 O9 Te3, Cl'
_chemical_formula_sum            'Al2 Cl O9 Te3'
_chemical_formula_weight         616.21
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   15.5617(14)
_cell_length_b                   6.8243(7)
_cell_length_c                   8.1594(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     866.51(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4091
_cell_measurement_temperature    293.08(10)
_cell_measurement_theta_max      29.5530
_cell_measurement_theta_min      3.2070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.575
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8366
_diffrn_reflns_point_group_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.868
_diffrn_reflns_theta_min         2.618
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.565
_reflns_Friedel_fraction_full    0.769
_reflns_Friedel_fraction_max     0.645
_reflns_number_gt                1598
_reflns_number_total             1703
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.273
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(9)
_refine_ls_extinction_coef       0.0045(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1703
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0741P)²+0.5074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0954
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.85157
 0.14843
2. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O6) \\sim
Ueq, Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(Al2) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Te2) = Uanis(Te2')
3. Others
 Sof(Te2')=1-FVAR(1)
 Sof(Te2)=FVAR(1)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te3 Te 0.12738(4) 0.32776(10) 0.74095(13) 0.0066(2) Uani 1 1 d . . . . .
Te2 Te 0.2237(2) 0.7867(6) 0.6290(4) 0.0087(3) Uani 0.261(2) 1 d . . P . .
Te2' Te 0.22286(8) 0.7879(2) 0.84914(14) 0.0087(3) Uani 0.739(2) 1 d . . P . .
Te1 Te 0.54353(4) 0.89115(10) 0.23795(17) 0.0080(2) Uani 1 1 d . . . . .
Al2 Al 0.0585(3) 0.6558(7) 0.4211(6) 0.0060(10) Uani 1 1 d . U . . .
Al1 Al 0.4427(3) 0.6543(7) 0.5550(6) 0.0058(9) Uani 1 1 d . . . . .
Cl1 Cl 0.2560(4) 0.1692(5) 0.4995(8) 0.0309(10) Uani 1 1 d . . . . .
O9 O 0.4150(4) 0.4896(10) 0.7356(14) 0.0049(13) Uani 1 1 d . U . . .
O1 O 0.5230(4) 1.1727(11) 0.2365(16) 0.0081(15) Uani 1 1 d . U . . .
O8 O 0.0578(7) 0.4361(18) 0.9091(15) 0.013(2) Uani 1 1 d . U . . .
O7 O 0.0622(6) 0.4372(16) 0.5695(13) 0.0046(19) Uani 1 1 d . U . . .
O4 O 0.1693(7) 0.7366(18) 0.4271(14) 0.015(2) Uani 1 1 d . U . . .
O6 O 0.2118(4) 0.5243(12) 0.7454(19) 0.0137(16) Uani 1 1 d . U . . .
O3 O 0.4643(6) 0.8419(17) 0.4019(15) 0.012(3) Uani 1 1 d . U . . .
O2 O 0.4670(7) 0.8395(18) 0.0757(16) 0.016(3) Uani 1 1 d . U . . .
O5 O 0.3295(7) 0.7277(17) 0.5446(13) 0.014(2) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te3 O8 1.898(11) . ?
Te3 O7 1.882(10) . ?
Te3 O6 1.878(8) . ?
Te2 Te2' 1.796(3) . ?
Te2 Te2' 2.430(4) 4_554 ?
Te2 O4 1.883(12) . ?
Te2 O6 2.035(11) . ?
Te2 O5 1.830(11) . ?
Te2' O4 1.829(11) 4 ?
Te2' O6 1.995(10) . ?
Te2' O5 1.837(10) 4 ?
Te1 O1 1.948(7) . ?
Te1 O3 1.849(11) . ?
Te1 O2 1.815(12) . ?
Al2 Al1 2.987(4) 4_554 ?
Al2 Al1 2.986(4) 3_465 ?
Al2 O9 1.935(11) 4_554 ?
Al2 O1 1.985(12) 3_475 ?
Al2 O8 1.917(12) 2_564 ?
Al2 O7 1.922(12) . ?
Al2 O4 1.811(12) . ?
Al2 O2 1.823(13) 4 ?
Al1 O9 1.903(11) . ?
Al1 O1 1.967(12) 2_675 ?
Al1 O8 1.906(12) 4_554 ?
Al1 O7 1.966(11) 3_565 ?
Al1 O3 1.820(13) . ?
Al1 O5 1.833(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Te3 O8 94.3(3) . . ?
O6 Te3 O8 96.1(5) . . ?
O6 Te3 O7 96.2(5) . . ?
Te2' Te2 Te2' 160.4(2) . 4_554 ?
Te2' Te2 O4 150.7(4) . . ?
Te2' Te2 O6 62.4(4) . . ?
Te2' Te2 O5 112.6(4) . . ?
O4 Te2 Te2' 48.1(3) . 4_554 ?
O4 Te2 O6 102.0(6) . . ?
O6 Te2 Te2' 118.2(4) . 4_554 ?
O5 Te2 Te2' 48.6(3) . 4_554 ?
O5 Te2 O4 92.0(5) . . ?
O5 Te2 O6 93.7(5) . . ?
Te2 Te2' Te2 159.57(10) . 4 ?
Te2 Te2' O4 109.9(4) . 4 ?
Te2 Te2' O6 64.7(4) . . ?
Te2 Te2' O5 150.4(4) . 4 ?
O4 Te2' Te2 50.1(4) 4 4 ?
O4 Te2' O6 93.1(4) 4 . ?
O4 Te2' O5 93.6(5) 4 4 ?
O6 Te2' Te2 115.2(4) . 4 ?
O5 Te2' Te2 48.4(3) 4 4 ?
O5 Te2' O6 97.4(5) 4 . ?
O3 Te1 O1 94.3(5) . . ?
O2 Te1 O1 94.6(5) . . ?
O2 Te1 O3 93.1(3) . . ?
Al1 Al2 Al1 111.09(18) 3_465 4_554 ?
O9 Al2 Al1 38.5(3) 4_554 4_554 ?
O9 Al2 Al1 90.0(3) 4_554 3_465 ?
O9 Al2 O1 79.1(4) 4_554 3_475 ?
O1 Al2 Al1 40.7(3) 3_475 4_554 ?
O1 Al2 Al1 121.9(3) 3_475 3_465 ?
O8 Al2 Al1 38.5(4) 2_564 3_465 ?
O8 Al2 Al1 86.7(4) 2_564 4_554 ?
O8 Al2 O9 88.3(5) 2_564 4_554 ?
O8 Al2 O1 83.8(4) 2_564 3_475 ?
O8 Al2 O7 78.9(5) 2_564 . ?
O7 Al2 Al1 128.9(4) . 4_554 ?
O7 Al2 Al1 40.4(3) . 3_465 ?
O7 Al2 O9 91.8(4) . 4_554 ?
O7 Al2 O1 160.7(5) . 3_475 ?
O4 Al2 Al1 91.9(4) . 4_554 ?
O4 Al2 Al1 141.3(4) . 3_465 ?
O4 Al2 O9 89.8(4) . 4_554 ?
O4 Al2 O1 96.1(5) . 3_475 ?
O4 Al2 O8 178.1(6) . 2_564 ?
O4 Al2 O7 100.9(5) . . ?
O4 Al2 O2 88.8(5) . 4 ?
O2 Al2 Al1 133.9(5) 4 4_554 ?
O2 Al2 Al1 95.9(4) 4 3_465 ?
O2 Al2 O9 172.2(6) 4 4_554 ?
O2 Al2 O1 93.4(5) 4 3_475 ?
O2 Al2 O8 93.2(5) 4 2_564 ?
O2 Al2 O7 96.0(6) 4 . ?
Al2 Al1 Al2 111.84(18) 3_565 4 ?
O9 Al1 Al2 90.1(3) . 3_565 ?
O9 Al1 Al2 39.3(3) . 4 ?
O9 Al1 O1 80.4(5) . 2_675 ?
O9 Al1 O8 91.2(5) . 4_554 ?
O9 Al1 O7 88.9(4) . 3_565 ?
O1 Al1 Al2 41.1(3) 2_675 4 ?
O1 Al1 Al2 122.5(3) 2_675 3_565 ?
O8 Al1 Al2 38.8(3) 4_554 3_565 ?
O8 Al1 Al2 128.8(5) 4_554 4 ?
O8 Al1 O1 160.0(5) 4_554 2_675 ?
O8 Al1 O7 78.1(5) 4_554 3_565 ?
O7 Al1 Al2 39.3(3) 3_565 3_565 ?
O7 Al1 Al2 86.9(4) 3_565 4 ?
O7 Al1 O1 83.6(4) 3_565 2_675 ?
O3 Al1 Al2 133.2(5) . 4 ?
O3 Al1 Al2 97.8(4) . 3_565 ?
O3 Al1 O9 171.4(5) . . ?
O3 Al1 O1 92.5(5) . 2_675 ?
O3 Al1 O8 97.0(6) . 4_554 ?
O3 Al1 O7 95.1(5) . 3_565 ?
O3 Al1 O5 87.3(5) . . ?
O5 Al1 Al2 139.1(4) . 3_565 ?
O5 Al1 Al2 92.3(4) . 4 ?
O5 Al1 O9 88.8(4) . . ?
O5 Al1 O1 97.5(4) . 2_675 ?
O5 Al1 O8 100.4(5) . 4_554 ?
O5 Al1 O7 177.2(5) . 3_565 ?
Al1 O9 Al2 102.2(3) . 4 ?
Te1 O1 Al2 122.1(6) . 3_575 ?
Te1 O1 Al1 123.5(6) . 2_674 ?
Al1 O1 Al2 98.2(3) 2_674 3_575 ?
Te3 O8 Al2 116.6(6) . 2_565 ?
Te3 O8 Al1 139.3(7) . 4 ?
Al1 O8 Al2 102.7(5) 4 2_565 ?
Te3 O7 Al2 142.5(6) . . ?
Te3 O7 Al1 115.4(5) . 3_465 ?
Al2 O7 Al1 100.3(5) . 3_465 ?
Te2' O4 Te2 81.8(5) 4_554 . ?
Al2 O4 Te2 120.5(6) . . ?
Al2 O4 Te2' 157.3(7) . 4_554 ?
Te3 O6 Te2 133.1(6) . . ?
Te3 O6 Te2' 135.4(6) . . ?
Te2' O6 Te2 52.9(2) . . ?
Al1 O3 Te1 138.4(7) . . ?
Te1 O2 Al2 141.3(7) . 4_554 ?
Te2 O5 Te2' 83.0(4) . 4_554 ?
Te2 O5 Al1 155.1(7) . . ?
Al1 O5 Te2' 121.8(6) . 4_554 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te2' Te2 Te2' Te2 -2.5(16) 4_554 . . 4 ?
Te2' Te2 Te2' O4 -13.1(10) 4_554 . . 4 ?
Te2' Te2 Te2' O6 -97.0(8) 4_554 . . . ?
Te2' Te2 Te2' O5 -153.8(9) 4_554 . . 4 ?
Te2' Te2 O4 Te2' -171.1(7) . . . 4_554 ?
Te2' Te2 O4 Al2 4.2(15) . . . . ?
Te2' Te2 O4 Al2 175.3(10) 4_554 . . . ?
Te2' Te2 O5 Te2' -173.4(3) . . . 4_554 ?
Te2' Te2 O5 Al1 5.3(19) . . . . ?
Te2' Te2 O5 Al1 179(2) 4_554 . . . ?
Al2 Al1 O3 Te1 -13.8(10) 3_565 . . . ?
Al2 Al1 O3 Te1 116.3(9) 4 . . . ?
Al2 Al1 O5 Te2 123.1(15) 3_565 . . . ?
Al2 Al1 O5 Te2 -4.8(17) 4 . . . ?
Al2 Al1 O5 Te2' 173.6(6) 4 . . 4_554 ?
Al2 Al1 O5 Te2' -58.5(10) 3_565 . . 4_554 ?
Al1 Al2 O4 Te2 -54.2(10) 3_465 . . . ?
Al1 Al2 O4 Te2 177.7(7) 4_554 . . . ?
Al1 Al2 O4 Te2' 113.7(18) 3_465 . . 4_554 ?
Al1 Al2 O4 Te2' -15(2) 4_554 . . 4_554 ?
O9 Al2 O4 Te2 -143.9(7) 4_554 . . . ?
O9 Al2 O4 Te2' 24(2) 4_554 . . 4_554 ?
O9 Al1 O5 Te2 34.3(17) . . . . ?
O9 Al1 O5 Te2' -147.3(7) . . . 4_554 ?
O1 Te1 O3 Al1 -157.5(10) . . . . ?
O1 Te1 O2 Al2 157.9(11) . . . 4_554 ?
O1 Al2 O4 Te2 137.1(7) 3_475 . . . ?
O1 Al2 O4 Te2' -55(2) 3_475 . . 4_554 ?
O1 Al1 O3 Te1 109.5(10) 2_675 . . . ?
O1 Al1 O5 Te2 -45.8(18) 2_675 . . . ?
O1 Al1 O5 Te2' 132.6(7) 2_675 . . 4_554 ?
O8 Te3 O7 Al2 97.2(10) . . . . ?
O8 Te3 O7 Al1 -63.3(5) . . . 3_465 ?
O8 Te3 O6 Te2 -87.9(10) . . . . ?
O8 Te3 O6 Te2' -11.0(11) . . . . ?
O8 Al1 O3 Te1 -52.9(11) 4_554 . . . ?
O8 Al1 O5 Te2 125.4(17) 4_554 . . . ?
O8 Al1 O5 Te2' -56.2(8) 4_554 . . 4_554 ?
O7 Te3 O8 Al2 65.2(6) . . . 2_565 ?
O7 Te3 O8 Al1 -98.3(11) . . . 4 ?
O7 Te3 O6 Te2 7.1(10) . . . . ?
O7 Te3 O6 Te2' 84.0(10) . . . . ?
O7 Al2 O4 Te2 -52.1(8) . . . . ?
O7 Al2 O4 Te2' 115.7(19) . . . 4_554 ?
O7 Al1 O3 Te1 25.7(11) 3_565 . . . ?
O4 Te2 Te2' Te2 157.5(8) . . . 4 ?
O4 Te2 Te2' O4 146.8(12) . . . 4 ?
O4 Te2 Te2' O6 63.0(9) . . . . ?
O4 Te2 Te2' O5 6.1(15) . . . 4 ?
O4 Te2 O5 Te2' 22.9(4) . . . 4_554 ?
O4 Te2 O5 Al1 -158.4(19) . . . . ?
O6 Te3 O8 Al2 161.9(7) . . . 2_565 ?
O6 Te3 O8 Al1 -1.7(11) . . . 4 ?
O6 Te3 O7 Al2 0.5(10) . . . . ?
O6 Te3 O7 Al1 -160.0(6) . . . 3_465 ?
O6 Te2 Te2' Te2 94.5(8) . . . 4 ?
O6 Te2 Te2' O4 83.8(5) . . . 4 ?
O6 Te2 Te2' O5 -56.9(8) . . . 4 ?
O6 Te2 O4 Te2' -117.3(4) . . . 4_554 ?
O6 Te2 O4 Al2 58.0(8) . . . . ?
O6 Te2 O5 Te2' 125.1(5) . . . 4_554 ?
O6 Te2 O5 Al1 -56.3(17) . . . . ?
O3 Te1 O2 Al2 -107.6(12) . . . 4_554 ?
O3 Al1 O5 Te2 -138.0(17) . . . . ?
O3 Al1 O5 Te2' 40.4(8) . . . 4_554 ?
O2 Te1 O3 Al1 107.7(11) . . . . ?
O2 Al2 O4 Te2 43.8(8) 4 . . . ?
O2 Al2 O4 Te2' -148.4(19) 4 . . 4_554 ?
O5 Te2 Te2' Te2 12.4(10) . . . 4 ?
O5 Te2 Te2' O4 1.8(7) . . . 4 ?
O5 Te2 Te2' O6 -82.0(5) . . . . ?
O5 Te2 Te2' O5 -138.9(11) . . . 4 ?
O5 Te2 O4 Te2' -23.1(4) . . . 4_554 ?
O5 Te2 O4 Al2 152.2(9) . . . . ?
O5 Al1 O3 Te1 -153.0(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.85157
2 0.14843

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ga2(OH)(TeO3)(Te2O5)BrCl
_database_code_depnum_ccdc_archive 'CCDC 2380473'
loop_
_audit_author_name
_audit_author_address
'Dandan Zhou'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-08-29 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-08-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'Ga2 O9 Te3, 0.5(Br), 0.5(Cl)'
_chemical_formula_sum            'Br0.5 Cl0.5 Ga2 O9 Te3'
_chemical_formula_weight         723.928
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.38188 2.46625 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ga 0.23696 1.61810 15.23540 6.70060 4.35910 2.96230 3.06690 0.24120 10.78050
61.41350 1.71890 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Te -0.49781 1.68298 19.96440 19.01380 6.14487 2.52390 4.81742 0.42088 28.52840
70.84030 4.35200 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           ' P 2c -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y,z+1/2
4 x+1/2,-y,z

_symmetry_Int_Tables_number      29
_cell_length_a                   15.8664(14)
_cell_length_b                   6.9672(6)
_cell_length_c                   8.3796(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     926.32(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    292.15
_cell_measurement_reflns_used    5414
_cell_measurement_theta_min      2.8630
_cell_measurement_theta_max      29.9680
_exptl_absorpt_coefficient_mu    17.407
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.191
_exptl_crystal_description       needle
_exptl_crystal_F_000             1262.083
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10603
_diffrn_reflns_point_group_measured_fraction_full 0.9951
_diffrn_reflns_point_group_measured_fraction_max 0.9951
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.57
_diffrn_ambient_temperature      292.15
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_reflns_Friedel_coverage         0.989
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              9
_reflns_limit_l_min              -9
_reflns_number_gt                1578
_reflns_number_total             1614
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.1512
_refine_diff_density_min         -1.2071
_refine_diff_density_rms         0.2825
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             7.9332
_refine_ls_goodness_of_fit_ref   1.0342
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1614
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.0218
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0627
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.98(3)
 0.02(3)
2. Shared sites
{Br1, Cl1}
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(O6) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(Br1) = Uanis(Cl1)
4. Others
 Fixed Sof: Br1(0.5) Cl1(0.5)
;
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
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Te3 Te 0.87240(3) 0.66588(7) 0.26381(2) 0.00715(14) Uani 1.000000 . . .
Te2 Te 0.77948(3) 0.20941(8) 0.36916(2) 0.00997(15) Uani 1.000000 . . .
Te1 Te 0.45992(3) 0.10813(7) 0.75474(2) 0.00799(14) Uani 1.000000 . . .
Ga2 Ga 0.94358(7) 0.34314(15) 0.57483(5) 0.0073(3) Uani 1.000000 . . .
Ga1 Ga 0.56223(7) 0.34077(16) 0.44151(5) 0.0071(2) Uani 1.000000 . . .
Br1 Br 0.76195(12) 0.8234(2) 0.53004(4) 0.0271(4) Uani 0.500000 . . P
Cl1 Cl 0.76195(12) 0.8234(2) 0.53004(4) 0.0271(4) Uani 0.500000 . . P
O9 O 0.5864(3) 0.5126(8) 0.2576(6) 0.0094(11) Uani 1.000000 . . .
O1 O 0.4792(4) -0.1673(8) 0.7552(6) 0.0078(11) Uani 1.000000 . U .
O8 O 0.9359(4) 0.5630(10) 0.0914(6) 0.0078(14) Uani 1.000000 . U .
O7 O 0.9428(4) 0.5640(10) 0.4256(6) 0.0103(15) Uani 1.000000 . . .
O4 O 0.8274(4) 0.2750(10) 0.5647(6) 0.0122(15) Uani 1.000000 . U .
O6 O 0.7920(4) 0.4646(9) 0.2719(6) 0.0147(13) Uani 1.000000 . U .
O2 O 0.5396(4) 0.1566(11) 0.9093(6) 0.0158(17) Uani 1.000000 . U .
O5 O 0.6729(4) 0.2474(11) 0.4427(6) 0.0195(17) Uani 1.000000 . . .
O3 O 0.5352(5) 0.1510(11) 0.5911(6) 0.0170(17) Uani 1.000000 . U .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te3 O8 1.902(5) . ?
Te3 O7 1.894(5) . ?
Te3 O6 1.897(6) . ?
Te2 O4 1.863(5) . ?
Te2 O6 1.966(6) . ?
Te2 O5 1.819(7) . ?
Te1 O1 1.944(5) . ?
Te1 O2 1.841(6) . ?
Te1 O3 1.843(6) . ?
Ga2 O9 1.992(5) 3_655 ?
Ga2 O1 2.026(5) 4 ?
Ga2 O8 2.026(6) 2_765 ?
Ga2 O7 1.983(6) . ?
Ga2 O4 1.906(7) . ?
Ga2 O2 1.919(6) 3_654 ?
Ga1 O9 1.989(5) . ?
Ga1 O1 2.081(6) 2_654 ?
Ga1 O8 1.994(6) 3_655 ?
Ga1 O7 2.013(6) 4_465 ?
Ga1 O5 1.873(7) . ?
Ga1 O3 1.872(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Te3 O8 95.2(2) . . ?
O6 Te3 O8 96.0(3) . . ?
O6 Te3 O7 95.4(3) . . ?
O6 Te2 O4 95.8(3) . . ?
O5 Te2 O4 92.6(3) . . ?
O5 Te2 O6 95.9(3) . . ?
O2 Te1 O1 94.1(3) . . ?
O3 Te1 O1 93.4(3) . . ?
O3 Te1 O2 92.8(2) . . ?
O1 Ga2 O9 81.5(2) 4 3_655 ?
O8 Ga2 O9 89.0(2) 2_765 3_655 ?
O8 Ga2 O1 83.1(2) 2_765 4 ?
O7 Ga2 O9 91.3(2) . 3_655 ?
O7 Ga2 O1 160.3(2) . 4 ?
O7 Ga2 O8 78.4(2) . 2_765 ?
O4 Ga2 O9 87.2(2) . 3_655 ?
O4 Ga2 O1 98.8(2) . 4 ?
O4 Ga2 O8 175.4(3) . 2_765 ?
O4 Ga2 O7 99.1(3) . . ?
O2 Ga2 O9 172.0(3) 3_654 3_655 ?
O2 Ga2 O1 95.2(3) 3_654 4 ?
O2 Ga2 O8 97.9(3) 3_654 2_765 ?
O2 Ga2 O7 94.1(3) 3_654 . ?
O2 Ga2 O4 86.2(3) 3_654 . ?
O1 Ga1 O9 80.2(2) 2_654 . ?
O8 Ga1 O9 91.0(2) 3_655 . ?
O8 Ga1 O1 158.1(2) 3_655 2_654 ?
O7 Ga1 O9 86.1(2) 4_465 . ?
O7 Ga1 O1 81.0(2) 4_465 2_654 ?
O7 Ga1 O8 78.5(2) 4_465 3_655 ?
O5 Ga1 O9 91.8(2) . . ?
O5 Ga1 O1 95.7(3) . 2_654 ?
O5 Ga1 O8 104.6(3) . 3_655 ?
O5 Ga1 O7 176.3(2) . 4_465 ?
O3 Ga1 O9 171.3(3) . . ?
O3 Ga1 O1 91.1(2) . 2_654 ?
O3 Ga1 O8 97.5(3) . 3_655 ?
O3 Ga1 O7 93.5(3) . 4_465 ?
O3 Ga1 O5 88.1(3) . . ?
Ga1 O9 Ga2 101.1(2) . 3_654 ?
Ga2 O1 Te1 123.5(3) 4_455 . ?
Ga1 O1 Te1 121.7(3) 2_655 . ?
Ga1 O1 Ga2 96.9(2) 2_655 4_455 ?
Ga2 O8 Te3 115.5(3) 2_764 . ?
Ga1 O8 Te3 141.2(4) 3_654 . ?
Ga1 O8 Ga2 101.2(3) 3_654 2_764 ?
Ga2 O7 Te3 138.3(4) . . ?
Ga1 O7 Te3 118.6(3) 4_565 . ?
Ga1 O7 Ga2 102.0(3) 4_565 . ?
Ga2 O4 Te2 119.7(3) . . ?
Te2 O6 Te3 138.7(3) . . ?
Ga2 O2 Te1 136.7(4) 3_655 . ?
Ga1 O5 Te2 157.0(4) . . ?
Ga1 O3 Te1 139.6(4) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O1 0.0020
O8 0.0020
O4 0.0010
O6 0.0010
O2 0.0020
O3 0.0010

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.98(3)
2 0.02(3)

