# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_BaIO_000GPa
_database_code_depnum_ccdc_archive 'CCDC 2341132'
loop_
_audit_author_name
_audit_author_address
'Gonzalez-Platas J.'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2024-02-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba H2 I2 O7'
_chemical_formula_sum            'Ba H2 I2 O7'
_chemical_formula_weight         505.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ba I2 O7 H2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_diffrn_ambient_pressure         0.000(1)

_cell_length_a                   9.0494(2)
_cell_length_b                   7.9814(2)
_cell_length_c                   9.9187(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.147(2)
_cell_angle_gamma                90
_cell_volume                     715.89(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    957
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.8360
_cell_measurement_theta_min      3.2670
_shelx_estimated_absorpt_T_max   0.504
_shelx_estimated_absorpt_T_min   0.222
_exptl_absorpt_coefficient_mu    14.158
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.255
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 5 0 0.0545
-1 -5 0 0.0545
-5 4 0 0.0432
5 -4 0 0.0432
1 0 0 0.0495
-1 0 0 0.0636
1 0 5 0.0332
0 0 -1 0.0094

_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.056
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 5.0000 -0.0000 0.4046 0.1559 -0.1248
-1.0000 -5.0000 0.0000 -0.4046 -0.1559 0.1248
-5.0000 4.0000 -0.0000 0.1339 0.0613 -0.5084
5.0000 -4.0000 0.0000 -0.1339 -0.0613 0.5084
1.0000 -0.0000 -0.0000 0.0327 0.0109 0.0704
-1.0000 0.0000 0.0000 -0.0327 -0.0109 -0.0704
1.0000 -0.0000 5.0000 -0.0882 0.3471 0.0894
-0.0000 0.0000 -1.0000 0.0242 -0.0672 -0.0038

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1287
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_min         3.277
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  62.00   1.00    3.00    --   25.93  37.00  30.00   72
  2  ω     65.00  96.00   1.00    3.00    --   25.93 178.00 120.00   31
  3  ω    -15.00  38.00   1.00    3.00    --   25.93  77.00-120.00   53
  4  ω    -48.00  46.00   1.00    3.00    --  -27.42  57.00 150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0327194000
_diffrn_orient_matrix_UB_12      0.0743852000
_diffrn_orient_matrix_UB_13      -0.0241913000
_diffrn_orient_matrix_UB_21      0.0109405000
_diffrn_orient_matrix_UB_22      0.0289909000
_diffrn_orient_matrix_UB_23      0.0672382000
_diffrn_orient_matrix_UB_31      0.0704434000
_diffrn_orient_matrix_UB_32      -0.0390460000
_diffrn_orient_matrix_UB_33      0.0037951000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                746
_reflns_number_total             782
_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 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.931
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       0.00302(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         782
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.099
_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)+(0.0210P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0499
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_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
Ba1 Ba 0.250000 0.64115(5) 0.500000 0.01415(15) Uani 1 2 d S T P . .
I1 I 0.49076(3) 0.46621(4) 0.18817(3) 0.01312(14) Uani 1 1 d . . . . .
O3 O 0.6835(4) 0.4099(5) 0.1866(4) 0.0207(8) Uani 1 1 d . . . . .
O2 O 0.4921(4) 0.6568(5) 0.0896(4) 0.0238(9) Uani 1 1 d . . . . .
O1 O 0.4873(4) 0.5502(5) 0.3553(4) 0.0225(9) Uani 1 1 d . . . . .
O1W O 0.250000 0.3032(9) 0.500000 0.053(3) Uani 1 2 d S T P . .
H1W H 0.191(8) 0.250(9) 0.527(8) 0.05(3) Uiso 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
Ba1 I1 3.9065(4) 6_565 ?
Ba1 O3 3.170(4) 6_565 ?
Ba1 O3 3.170(4) 5_666 ?
Ba1 O3 2.911(4) 4 ?
Ba1 O3 2.911(4) 3_455 ?
Ba1 O2 2.836(4) 7_565 ?
Ba1 O2 2.836(4) 8_565 ?
Ba1 O1 2.726(4) 2_556 ?
Ba1 O1 3.129(4) 6_565 ?
Ba1 O1 2.726(4) . ?
Ba1 O1 3.129(4) 5_666 ?
Ba1 O1W 2.697(7) . ?
I1 O3 1.802(3) . ?
I1 O2 1.809(4) . ?
I1 O1 1.789(4) . ?
O1W H1W 0.74(7) 2_556 ?
O1W H1W 0.74(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
O3 Ba1 I1 77.91(8) 4 6_565 ?
O3 Ba1 I1 146.56(7) 5_666 6_565 ?
O3 Ba1 I1 27.02(6) 6_565 6_565 ?
O3 Ba1 I1 122.19(7) 3_455 6_565 ?
O3 Ba1 O3 85.06(15) 3_455 4 ?
O3 Ba1 O3 60.49(12) 3_455 5_666 ?
O3 Ba1 O3 60.49(12) 4 6_565 ?
O3 Ba1 O3 133.00(9) 4 5_666 ?
O3 Ba1 O3 133.00(9) 3_455 6_565 ?
O3 Ba1 O3 165.24(14) 6_565 5_666 ?
O3 Ba1 O1 103.87(10) 4 6_565 ?
O3 Ba1 O1 118.66(10) 4 5_666 ?
O3 Ba1 O1 118.66(10) 3_455 6_565 ?
O3 Ba1 O1 103.87(10) 3_455 5_666 ?
O2 Ba1 I1 56.13(8) 7_565 6_565 ?
O2 Ba1 I1 143.77(8) 8_565 6_565 ?
O2 Ba1 O3 69.50(11) 8_565 5_666 ?
O2 Ba1 O3 66.70(12) 8_565 4 ?
O2 Ba1 O3 66.70(12) 7_565 3_455 ?
O2 Ba1 O3 119.75(10) 7_565 5_666 ?
O2 Ba1 O3 63.75(10) 8_565 3_455 ?
O2 Ba1 O3 119.75(10) 8_565 6_565 ?
O2 Ba1 O3 69.50(11) 7_565 6_565 ?
O2 Ba1 O3 63.75(10) 7_565 4 ?
O2 Ba1 O2 110.71(16) 8_565 7_565 ?
O2 Ba1 O1 170.41(11) 8_565 6_565 ?
O2 Ba1 O1 170.41(11) 7_565 5_666 ?
O2 Ba1 O1 64.46(11) 7_565 6_565 ?
O2 Ba1 O1 64.46(11) 8_565 5_666 ?
O1 Ba1 I1 26.65(7) 6_565 6_565 ?
O1 Ba1 I1 132.82(7) 5_666 6_565 ?
O1 Ba1 I1 84.08(8) 2_556 6_565 ?
O1 Ba1 I1 89.21(8) . 6_565 ?
O1 Ba1 O3 64.78(10) . 6_565 ?
O1 Ba1 O3 71.08(11) . 4 ?
O1 Ba1 O3 51.27(9) 5_666 5_666 ?
O1 Ba1 O3 64.78(10) 2_556 5_666 ?
O1 Ba1 O3 120.02(10) 6_565 5_666 ?
O1 Ba1 O3 110.96(10) . 5_666 ?
O1 Ba1 O3 110.96(10) 2_556 6_565 ?
O1 Ba1 O3 135.80(11) 2_556 4 ?
O1 Ba1 O3 135.80(11) . 3_455 ?
O1 Ba1 O3 71.08(11) 2_556 3_455 ?
O1 Ba1 O3 51.27(9) 6_565 6_565 ?
O1 Ba1 O3 120.02(10) 5_666 6_565 ?
O1 Ba1 O2 126.95(11) . 7_565 ?
O1 Ba1 O2 72.65(11) . 8_565 ?
O1 Ba1 O2 126.95(11) 2_556 8_565 ?
O1 Ba1 O2 72.65(11) 2_556 7_565 ?
O1 Ba1 O1 60.75(13) . 5_666 ?
O1 Ba1 O1 60.75(13) 2_556 6_565 ?
O1 Ba1 O1 121.57(15) 6_565 5_666 ?
O1 Ba1 O1 149.10(17) 2_556 . ?
O1 Ba1 O1 103.21(9) . 6_565 ?
O1 Ba1 O1 103.21(9) 2_556 5_666 ?
O1W Ba1 I1 77.329(8) . 6_565 ?
O1W Ba1 O3 82.62(7) . 5_666 ?
O1W Ba1 O3 137.47(8) . 3_455 ?
O1W Ba1 O3 82.62(7) . 6_565 ?
O1W Ba1 O3 137.47(8) . 4 ?
O1W Ba1 O2 124.65(8) . 8_565 ?
O1W Ba1 O2 124.65(8) . 7_565 ?
O1W Ba1 O1 60.78(7) . 6_565 ?
O1W Ba1 O1 74.55(9) . . ?
O1W Ba1 O1 60.78(7) . 5_666 ?
O1W Ba1 O1 74.55(9) . 2_556 ?
O3 I1 Ba1 53.08(13) . 5_666 ?
O3 I1 O2 100.31(17) . . ?
O2 I1 Ba1 126.62(14) . 5_666 ?
O1 I1 Ba1 51.65(12) . 5_666 ?
O1 I1 O3 98.74(18) . . ?
O1 I1 O2 100.75(18) . . ?
Ba1 O3 Ba1 119.51(12) 3_544 5_666 ?
I1 O3 Ba1 114.37(17) . 3_544 ?
I1 O3 Ba1 99.90(15) . 5_666 ?
I1 O2 Ba1 128.80(17) . 7_565 ?
Ba1 O1 Ba1 119.24(13) . 5_666 ?
I1 O1 Ba1 101.70(15) . 5_666 ?
I1 O1 Ba1 128.98(19) . . ?
Ba1 O1W H1W 125(6) . 2_556 ?
Ba1 O1W H1W 125(6) . . ?
H1W O1W H1W 110(10) . 2_556 ?

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
Ba1 I1 O3 Ba1 128.9(2) 5_666 . . 3_544 ?
Ba1 I1 O2 Ba1 -133.79(17) 5_666 . . 7_565 ?
Ba1 I1 O1 Ba1 -144.0(3) 5_666 . . . ?
O3 I1 O2 Ba1 174.9(2) . . . 7_565 ?
O3 I1 O1 Ba1 -26.28(17) . . . 5_666 ?
O3 I1 O1 Ba1 -170.3(2) . . . . ?
O2 I1 O3 Ba1 -102.66(19) . . . 3_544 ?
O2 I1 O3 Ba1 128.44(16) . . . 5_666 ?
O2 I1 O1 Ba1 -128.61(15) . . . 5_666 ?
O2 I1 O1 Ba1 87.4(2) . . . . ?
O1 I1 O3 Ba1 154.64(18) . . . 3_544 ?
O1 I1 O3 Ba1 25.74(17) . . . 5_666 ?
O1 I1 O2 Ba1 -84.0(3) . . . 7_565 ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.236
_oxdiff_exptl_absorpt_empirical_full_min 0.828
####################################################################### 
# 
# 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_BaIO_1159GPa
_database_code_depnum_ccdc_archive 'CCDC 2341133'
loop_
_audit_author_name
_audit_author_address
'Gonzalez-Platas J.'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2024-02-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba H2 I2 O7'
_chemical_formula_sum            'Ba H2 I2 O7'
_chemical_formula_weight         505.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ba1 H2 I2 O7'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_diffrn_ambient_pressure         11590000(50000)

_cell_length_a                   8.7759(4)
_cell_length_b                   7.1478(11)
_cell_length_c                   9.2808(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.209(6)
_cell_angle_gamma                90
_cell_volume                     581.26(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    663
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.2300
_cell_measurement_theta_min      4.6260
_shelx_estimated_absorpt_T_max   0.542
_shelx_estimated_absorpt_T_min   0.336
_exptl_absorpt_coefficient_mu    17.437
_exptl_absorpt_correction_T_max  0.288
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model (Absorb Angel (2004) J. Appl. Cryst. 37:486-492)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -6 -8 0.0296
-9 5 8 0.0218
9 5 6 0.0235
8 -5 -8 0.0255
0 -8 8 0.0200
0 8 -8 0.0200

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_oxdiff_absorpt_process_details 
;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)

 Data corrected for diamond-anvil cell absorption
 Note that exptl_absorpt_correction_tmin and _tmax
 the total correction factors applied to the intensities
 The individual factors are:
         range of dac transmission factors (min-max)      0.480     0.549
         range of gasket transmission (min-max)           0.900     1.000
         range of P media transmission (min-max)          1.000     1.000

 thickness of diamond anvil 1: 14.200 mm, mu =  0.0210 mm-1
       thickness of platten 1:  0.000 mm, mu =  0.0000 mm-1

 thickness of diamond anvil 2: 14.200 mm, mu =  0.0210 mm-1
       thickness of platten 2:  0.000 mm, mu =  0.0000 mm-1

    Gasket shadowing corrections were made based upon
    Gasket thickness =  70.0 microns, radius =  85.0 microns
    Gasket absorption coeff =        27.65 mm-1
    REFLECTION WAS CONSIDERED TOTALLY OBSCURED IF
 FRACTION CRYSTAL ILLUMINATED WAS LESS THAN 0.00

    Non-absorbing pressure medium
;
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.8231 -5.6818 -7.6982 0.0029 -0.3248 0.9458
-8.6298 4.5951 7.8025 0.0076 -0.8528 -0.5222
8.5454 4.9839 6.4673 -0.0044 0.4868 -0.8735
7.8099 -5.0008 -8.3151 -0.0072 0.8033 0.5955
0.4901 -7.5583 8.4729 -1.0000 0.0000 0.0000
-0.4901 7.5583 -8.4729 1.0000 0.0000 0.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.596
_diffrn_reflns_Laue_measured_fraction_max 0.584
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            861
_diffrn_reflns_point_group_measured_fraction_full 0.596
_diffrn_reflns_point_group_measured_fraction_max 0.584
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.340
_diffrn_reflns_theta_min         3.600
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2536
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.596
_diffrn_measured_fraction_theta_max 0.584
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00   4.00   0.50   20.00    --   25.32  39.00 -12.00   50
  2  ω    -10.00  22.00   0.50   20.00    --   25.32  53.00 -17.00   64
  3  ω    -47.00 -18.00   0.50   20.00    --   25.32 134.00 -57.00   58
  4  ω      9.00  36.00   0.50   20.00    --   25.32 -77.00  30.00   54
  5  ω    -14.00  18.00   0.50   20.00    --   25.32   0.00   0.00   64
  6  ω     66.00  96.00   0.50   20.00    --   25.32-134.00  57.00   60
  7  ω     10.00  38.00   0.50   20.00    --  -27.04 -26.00   7.00   56
  8  ω    -20.00   5.00   0.50   20.00    --  -27.04  67.00 -23.00   50
  9  ω    -62.00 -23.00   0.50   20.00    --  -27.04  67.00 -23.00   78
 10  ω    -26.00  16.00   0.50   20.00    --  -27.04 -39.00  12.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0063260000
_diffrn_orient_matrix_UB_12      0.0753826000
_diffrn_orient_matrix_UB_13      -0.0504125000
_diffrn_orient_matrix_UB_21      0.0770259000
_diffrn_orient_matrix_UB_22      -0.0132651000
_diffrn_orient_matrix_UB_23      -0.0162891000
_diffrn_orient_matrix_UB_31      -0.0233154000
_diffrn_orient_matrix_UB_32      -0.0635173000
_diffrn_orient_matrix_UB_33      -0.0553122000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                328
_reflns_number_total             346
_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 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.132
_refine_diff_density_min         -1.525
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         346
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.243
_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)+(0.0237P)²+51.8045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0753
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 I1-O2 \\sim I1A-O2
 with sigma of 0.02
 I1-O1 \\sim I1A-O1
 with sigma of 0.02
 I1-O3 \\sim I1A-O3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(I1A)
4. Others
 Sof(I1A)=1-FVAR(1)
 Sof(I1)=FVAR(1)
 Fixed Sof: H1WA(0.5) H1WB(0.5)
5.a Rotating group:
 O1W(H1WA,H1WB)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_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
Ba1 Ba 0.250000 1.12494(18) 0.000000 0.0110(4) Uani 1 2 d S T P A .
I1 I 0.50726(9) 1.04634(16) 0.31095(10) 0.0163(3) Uani 0.936(2) 1 d D . P A 1
O2 O 0.5046(10) 0.9372(15) 0.1408(11) 0.020(2) Uiso 1 1 d D . . . .
O1 O 0.3028(10) 1.0780(15) 0.3114(11) 0.019(2) Uiso 1 1 d D . . . .
O3 O 0.5192(11) 0.8476(17) 0.4205(13) 0.029(3) Uiso 1 1 d D . . . .
O1W O 0.250000 0.758(3) 0.000000 0.056(5) Uiso 1 2 d S . P A .
H1WA H 0.244590 0.684685 0.073469 0.083 Uiso 0.5 1 d R U P . .
H1WB H 0.255410 0.684685 -0.073469 0.083 Uiso 0.5 1 d R U P . .
I1A I 0.4080(12) 0.8571(19) 0.2870(13) 0.0163(3) Uani 0.064(2) 1 d D . P A 2


_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
Ba1 O2 2.619(9) 6_575 ?
Ba1 O2 2.619(9) 5_675 ?
Ba1 O2 2.859(10) 2 ?
Ba1 O2 2.859(10) . ?
Ba1 O1 2.807(11) 7_575 ?
Ba1 O1 2.920(10) 2 ?
Ba1 O1 2.807(11) 8_574 ?
Ba1 O1 2.920(10) . ?
Ba1 O3 2.648(11) 3_454 ?
Ba1 O3 2.648(11) 4 ?
Ba1 O1W 2.62(2) . ?
Ba1 I1A 3.502(12) . ?
I1 O2 1.760(11) . ?
I1 O1 1.809(9) . ?
I1 O3 1.747(12) . ?
O2 I1A 1.736(15) . ?
O1 I1A 1.849(15) . ?
O3 I1A 1.536(15) . ?
O1W H1WA 0.8650 . ?
O1W H1WB 0.8650 . ?

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 Ba1 O2 160.5(5) 6_575 5_675 ?
O2 Ba1 O2 109.6(3) 5_675 2 ?
O2 Ba1 O2 60.3(4) 6_575 2 ?
O2 Ba1 O2 124.0(4) 2 . ?
O2 Ba1 O2 60.3(4) 5_675 . ?
O2 Ba1 O2 109.6(3) 6_575 . ?
O2 Ba1 O1 69.4(3) 5_675 8_574 ?
O2 Ba1 O1 127.5(3) 6_575 8_574 ?
O2 Ba1 O1 127.5(3) 5_675 7_575 ?
O2 Ba1 O1 112.6(3) 6_575 2 ?
O2 Ba1 O1 64.9(3) 6_575 . ?
O2 Ba1 O1 54.3(3) 2 2 ?
O2 Ba1 O1 118.4(3) 2 . ?
O2 Ba1 O1 69.4(3) 6_575 7_575 ?
O2 Ba1 O1 64.9(3) 5_675 2 ?
O2 Ba1 O1 112.6(3) 5_675 . ?
O2 Ba1 O1 118.4(3) . 2 ?
O2 Ba1 O1 54.3(3) . . ?
O2 Ba1 O3 66.6(3) 6_575 3_454 ?
O2 Ba1 O3 126.9(3) 5_675 3_454 ?
O2 Ba1 O3 126.9(3) 6_575 4 ?
O2 Ba1 O3 66.6(3) 5_675 4 ?
O2 Ba1 O1W 80.2(2) 6_575 . ?
O2 Ba1 O1W 80.2(2) 5_675 . ?
O2 Ba1 I1A 110.9(3) 2 . ?
O2 Ba1 I1A 80.2(3) 6_575 . ?
O2 Ba1 I1A 29.5(3) . . ?
O2 Ba1 I1A 89.2(3) 5_675 . ?
O1 Ba1 O2 119.2(3) 7_575 2 ?
O1 Ba1 O2 119.2(3) 8_574 . ?
O1 Ba1 O2 102.8(3) 8_574 2 ?
O1 Ba1 O2 102.8(3) 7_575 . ?
O1 Ba1 O1 166.8(4) 2 . ?
O1 Ba1 O1 133.0(2) 7_575 2 ?
O1 Ba1 O1 59.5(4) 7_575 . ?
O1 Ba1 O1 59.5(4) 8_574 2 ?
O1 Ba1 O1 81.7(4) 7_575 8_574 ?
O1 Ba1 O1 133.0(2) 8_574 . ?
O1 Ba1 I1A 144.6(3) 8_574 . ?
O1 Ba1 I1A 136.4(3) 2 . ?
O1 Ba1 I1A 31.8(3) . . ?
O1 Ba1 I1A 90.6(3) 7_575 . ?
O3 Ba1 O2 167.3(3) 4 2 ?
O3 Ba1 O2 65.7(3) 3_454 2 ?
O3 Ba1 O2 167.3(3) 3_454 . ?
O3 Ba1 O2 65.7(3) 4 . ?
O3 Ba1 O1 61.4(3) 3_454 8_574 ?
O3 Ba1 O1 64.4(3) 3_454 7_575 ?
O3 Ba1 O1 73.6(3) 4 . ?
O3 Ba1 O1 73.6(3) 3_454 2 ?
O3 Ba1 O1 114.9(3) 4 2 ?
O3 Ba1 O1 64.4(3) 4 8_574 ?
O3 Ba1 O1 61.4(3) 4 7_575 ?
O3 Ba1 O1 114.9(3) 3_454 . ?
O3 Ba1 O3 106.1(5) 4 3_454 ?
O3 Ba1 I1A 143.5(3) 3_454 . ?
O3 Ba1 I1A 81.5(3) 4 . ?
O1W Ba1 O2 62.0(2) . . ?
O1W Ba1 O2 62.0(2) . 2 ?
O1W Ba1 O1 83.4(2) . 2 ?
O1W Ba1 O1 83.4(2) . . ?
O1W Ba1 O1 139.2(2) . 8_574 ?
O1W Ba1 O1 139.2(2) . 7_575 ?
O1W Ba1 O3 126.9(2) . 4 ?
O1W Ba1 O3 126.9(2) . 3_454 ?
O1W Ba1 I1A 56.9(2) . . ?
O2 I1 O1 95.4(4) . . ?
O3 I1 O2 99.2(5) . . ?
O3 I1 O1 97.3(5) . . ?
Ba1 O2 Ba1 119.7(4) 5_675 . ?
I1 O2 Ba1 123.6(4) . 5_675 ?
I1 O2 Ba1 99.9(4) . . ?
I1A O2 Ba1 96.2(5) . . ?
Ba1 O1 Ba1 120.5(4) 7_575 . ?
I1 O1 Ba1 107.1(4) . 7_575 ?
I1 O1 Ba1 96.6(4) . . ?
I1A O1 Ba1 91.7(5) . . ?
I1 O3 Ba1 132.2(5) . 3_545 ?
Ba1 O1W H1WA 127.5 . . ?
Ba1 O1W H1WB 127.5 . . ?
H1WA O1W H1WB 105.0 . . ?
O2 I1A O1 94.8(7) . . ?
O3 I1A O2 109.2(8) . . ?
O3 I1A O1 103.8(8) . . ?

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
Ba1 O2 I1A O1 -42.0(6) . . . . ?
Ba1 O2 I1A O1 157.6(8) 5_675 . . . ?
Ba1 O2 I1A O3 -148.4(8) . . . . ?
Ba1 O2 I1A O3 51.2(15) 5_675 . . . ?
Ba1 O1 I1A O2 -119.0(10) 7_575 . . . ?
Ba1 O1 I1A O2 40.6(6) . . . . ?
Ba1 O1 I1A O3 151.8(7) . . . . ?
Ba1 O1 I1A O3 -7.9(14) 7_575 . . . ?
Ba1 O3 I1A O2 -71.9(13) 3_545 . . . ?
Ba1 O3 I1A O1 -172.0(7) 3_545 . . . ?
O2 I1 O1 Ba1 -31.8(5) . . . . ?
O2 I1 O1 Ba1 -156.5(5) . . . 7_575 ?
O2 I1 O3 Ba1 78.0(8) . . . 3_545 ?
O1 I1 O2 Ba1 32.8(4) . . . . ?
O1 I1 O2 Ba1 168.8(6) . . . 5_675 ?
O1 I1 O3 Ba1 174.7(7) . . . 3_545 ?
O3 I1 O2 Ba1 131.2(4) . . . . ?
O3 I1 O2 Ba1 -92.8(6) . . . 5_675 ?
O3 I1 O1 Ba1 103.5(5) . . . 7_575 ?
O3 I1 O1 Ba1 -131.7(5) . . . . ?

loop_
_axis.id
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source . source . . . 0.99999989 0.00000000 0.00047019
omega rotation goniometer -1 . 0.39917000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega -0.00049000 -0.76697849 0.00000000
0.64167281
phi rotation goniometer -1 kappa . 0.00014102 0.00000000 0.99999999
theta rotation goniometer -1 . -0.14400000 0.00000000 0.00000000 1.00000000
matrixX general general . phi . 1.00000000 0.00000000 0.00000000
matrixY general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ general general . phi . 0.00000000 0.00000000 1.00000000
dacX translation general . phi . 0.00000000 1.00000000 0.00000000
dacY translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ translation general . phi . 0.00000000 0.00000000 1.00000000

_hp_anvil_anvil_thickness        1.42
_hp_anvil_material               diamond
_hp_cell_type                    'Diamond anvil cell'
_hp_open_angle                   40.00
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.495
_oxdiff_exptl_absorpt_empirical_full_min 0.603

# start Validation Reply Form
_vrf_PLAT029_BaIO_1159GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.596 Why?
RESPONSE: Due to limitation of the Opening angle of the DAC
;
_vrf_PLAT911_BaIO_1159GPa        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 200 Report
RESPONSE: Due to limitation of the Opening angle of the DAC
;
# end Validation Reply Form
####################################################################### 
# 
# 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_BaIO_1484GPa
_database_code_depnum_ccdc_archive 'CCDC 2341134'
loop_
_audit_author_name
_audit_author_address
'Gonzalez-Platas J.'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2024-02-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba H2 I2 O7'
_chemical_formula_sum            'Ba H2 I2 O7'
_chemical_formula_weight         505.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ba1 H2 I2 O7'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -1.3638 0.8594 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -1.9642 0.6768 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0016 0.0018 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_diffrn_ambient_pressure         14840000(50000)

_cell_length_a                   8.7461(14)
_cell_length_b                   6.9730(13)
_cell_length_c                   9.136(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.19(2)
_cell_angle_gamma                90
_cell_volume                     556.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    234
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.7500
_cell_measurement_theta_min      2.6860
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    4.133
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    6.031
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.417
_diffrn_reflns_Laue_measured_fraction_max 0.373
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            513
_diffrn_reflns_point_group_measured_fraction_full 0.417
_diffrn_reflns_point_group_measured_fraction_max 0.373
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         17.015
_diffrn_reflns_theta_min         2.691
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.417
_diffrn_measured_fraction_theta_max 0.373
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  30.00   0.50    1.00    --    0.00   0.00   0.00  120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0151165201
_diffrn_orient_matrix_UB_12      0.0268698001
_diffrn_orient_matrix_UB_13      -0.0364449252
_diffrn_orient_matrix_UB_21      -0.0358348601
_diffrn_orient_matrix_UB_22      0.0377543401
_diffrn_orient_matrix_UB_23      0.0006467738
_diffrn_orient_matrix_UB_31      0.0263009775
_diffrn_orient_matrix_UB_32      0.0361917197
_diffrn_orient_matrix_UB_33      0.0262960476
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                295
_reflns_number_total             317
_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 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.229
_refine_diff_density_min         -1.972
_refine_diff_density_rms         0.358
_refine_ls_extinction_coef       0.000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         317
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0755
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.573
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0711P)²+99.1469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1762
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 I2-O3 \\sim I2A-O3
 with sigma of 0.02
 I2-O1 \\sim I2A-O1
 with sigma of 0.02
 I2-O2 \\sim I2A-O2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(I2) = Uanis(I2A)
4. Others
 Sof(I2A)=1-FVAR(1)
 Sof(I2)=FVAR(1)
 Fixed Sof: H4A(0.5) H4B(0.5)
5.a Rotating group:
 O4(H4A,H4B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_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
Ba1 Ba 0.750000 0.6239(3) 0.500000 0.0224(11) Uani 1 2 d S T P A .
I2 I 0.5085(2) 0.4509(3) 0.8114(4) 0.0309(13) Uani 0.825(5) 1 d D . P A 1
O3 O 0.301(2) 0.421(2) 0.810(4) 0.036(4) Uiso 1 1 d D . . . .
O1 O 0.503(2) 0.568(2) 0.651(4) 0.034(4) Uiso 1 1 d D . . . .
O4 O 0.750000 0.250(5) 0.500000 0.049(8) Uiso 1 2 d S . P . .
H4A H 0.838612 0.157349 0.469363 0.074 Uiso 0.5 1 d R U P A .
H4B H 0.661388 0.157349 0.530637 0.074 Uiso 0.5 1 d R U P . .
O2 O 0.528(4) 0.629(4) 0.943(9) 0.102(13) Uiso 1 1 d D . . . .
I2A I 0.4098(11) 0.6488(15) 0.7929(18) 0.0309(13) Uani 0.175(5) 1 d D . P A 2


_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
Ba1 O3 2.76(3) 4_556 ?
Ba1 O3 2.86(4) 5_666 ?
Ba1 O3 2.86(4) 6_665 ?
Ba1 O3 2.76(3) 3_554 ?
Ba1 O1 2.87(2) 6_665 ?
Ba1 O1 2.87(2) 5_666 ?
Ba1 O1 2.66(3) 2_656 ?
Ba1 O1 2.66(3) . ?
Ba1 O4 2.61(3) . ?
Ba1 O2 2.62(4) 8_564 ?
Ba1 O2 2.62(4) 7_666 ?
Ba1 I2A 3.509(14) 5_666 ?
I2 O3 1.829(19) . ?
I2 O1 1.68(3) . ?
I2 O2 1.74(6) . ?
O3 I2A 1.86(2) . ?
O1 I2A 1.67(3) . ?
O4 H4A 1.0585 . ?
O4 H4B 1.0585 . ?
O2 I2A 1.68(6) . ?

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
O3 Ba1 O3 82.4(12) 4_556 3_554 ?
O3 Ba1 O3 58.7(7) 3_554 5_666 ?
O3 Ba1 O3 133.2(6) 4_556 5_666 ?
O3 Ba1 O3 133.2(6) 3_554 6_665 ?
O3 Ba1 O3 58.7(7) 4_556 6_665 ?
O3 Ba1 O3 167.3(7) 5_666 6_665 ?
O3 Ba1 O1 53.1(8) 5_666 5_666 ?
O3 Ba1 O1 119.8(7) 5_666 6_665 ?
O3 Ba1 O1 101.2(8) 3_554 5_666 ?
O3 Ba1 O1 120.4(6) 3_554 6_665 ?
O3 Ba1 O1 119.8(7) 6_665 5_666 ?
O3 Ba1 O1 53.1(8) 6_665 6_665 ?
O3 Ba1 O1 120.4(6) 4_556 5_666 ?
O3 Ba1 O1 101.2(8) 4_556 6_665 ?
O3 Ba1 I2A 89.9(6) 3_554 5_666 ?
O3 Ba1 I2A 136.8(4) 6_665 5_666 ?
O3 Ba1 I2A 144.8(5) 4_556 5_666 ?
O3 Ba1 I2A 32.0(4) 5_666 5_666 ?
O1 Ba1 O3 127.0(6) . 3_554 ?
O1 Ba1 O3 67.7(7) 2_656 3_554 ?
O1 Ba1 O3 114.3(7) . 5_666 ?
O1 Ba1 O3 114.3(7) 2_656 6_665 ?
O1 Ba1 O3 127.0(6) 2_656 4_556 ?
O1 Ba1 O3 67.7(7) . 4_556 ?
O1 Ba1 O3 63.6(7) . 6_665 ?
O1 Ba1 O3 63.6(7) 2_656 5_666 ?
O1 Ba1 O1 108.0(10) 2_656 5_666 ?
O1 Ba1 O1 63.5(12) 2_656 6_665 ?
O1 Ba1 O1 63.5(12) . 5_666 ?
O1 Ba1 O1 124.5(7) 5_666 6_665 ?
O1 Ba1 O1 108.0(10) . 6_665 ?
O1 Ba1 O1 163.0(7) 2_656 . ?
O1 Ba1 I2A 28.1(6) 5_666 5_666 ?
O1 Ba1 I2A 112.2(5) 6_665 5_666 ?
O1 Ba1 I2A 90.8(6) . 5_666 ?
O1 Ba1 I2A 79.9(5) 2_656 5_666 ?
O4 Ba1 O3 138.8(6) . 3_554 ?
O4 Ba1 O3 83.7(3) . 5_666 ?
O4 Ba1 O3 83.7(3) . 6_665 ?
O4 Ba1 O3 138.8(6) . 4_556 ?
O4 Ba1 O1 81.5(3) . 2_656 ?
O4 Ba1 O1 62.3(3) . 5_666 ?
O4 Ba1 O1 62.3(3) . 6_665 ?
O4 Ba1 O1 81.5(3) . . ?
O4 Ba1 O2 131.0(5) . 7_666 ?
O4 Ba1 O2 131.0(5) . 8_564 ?
O4 Ba1 I2A 57.18(19) . 5_666 ?
O2 Ba1 O3 109.9(18) 8_564 6_665 ?
O2 Ba1 O3 61.6(14) 7_666 4_556 ?
O2 Ba1 O3 78.7(17) 7_666 6_665 ?
O2 Ba1 O3 59.2(15) 8_564 4_556 ?
O2 Ba1 O3 109.9(18) 7_666 5_666 ?
O2 Ba1 O3 59.2(15) 7_666 3_554 ?
O2 Ba1 O3 61.6(14) 8_564 3_554 ?
O2 Ba1 O3 78.7(17) 8_564 5_666 ?
O2 Ba1 O1 70.7(9) 7_666 6_665 ?
O2 Ba1 O1 127.5(16) 7_666 . ?
O2 Ba1 O1 65.5(14) 8_564 . ?
O2 Ba1 O1 160.4(16) 7_666 5_666 ?
O2 Ba1 O1 70.7(9) 8_564 5_666 ?
O2 Ba1 O1 160.4(16) 8_564 6_665 ?
O2 Ba1 O1 127.5(16) 8_564 2_656 ?
O2 Ba1 O1 65.5(14) 7_666 2_656 ?
O2 Ba1 O2 98.0(10) 7_666 8_564 ?
O2 Ba1 I2A 139.9(17) 7_666 5_666 ?
O2 Ba1 I2A 86.9(12) 8_564 5_666 ?
O1 I2 O3 93.9(13) . . ?
O1 I2 O2 105(2) . . ?
O2 I2 O3 98.4(17) . . ?
Ba1 O3 Ba1 121.3(7) 3_445 5_666 ?
I2 O3 Ba1 106.0(10) . 3_445 ?
I2 O3 Ba1 96.8(14) . 5_666 ?
Ba1 O1 Ba1 116.5(12) . 5_666 ?
I2 O1 Ba1 122.7(9) . . ?
I2 O1 Ba1 100.3(8) . 5_666 ?
I2A O1 Ba1 143.1(11) . . ?
Ba1 O4 H4A 127.6 . . ?
Ba1 O4 H4B 127.6 . . ?
H4A O4 H4B 104.8 . . ?
I2 O2 Ba1 131(3) . 7_666 ?
I2 O2 Ba1 96(2) 5_667 7_666 ?
I2 O2 I2 119(2) . 5_667 ?
Ba1 I2A Ba1 151.3(4) 5_666 7_666 ?
O3 I2A Ba1 54.5(12) . 5_666 ?
O3 I2A Ba1 135.0(11) . 7_666 ?
O1 I2A Ba1 54.1(8) . 5_666 ?
O1 I2A Ba1 97.3(8) . 7_666 ?
O1 I2A O3 92.9(13) . . ?
O1 I2A O2 108(2) . . ?
O2 I2A Ba1 141.4(12) . 5_666 ?
O2 I2A Ba1 36.2(16) . 7_666 ?
O2 I2A O3 99.1(18) . . ?

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
Ba1 O3 I2A Ba1 -144.1(10) 5_666 . . 7_666 ?
Ba1 O3 I2A Ba1 160(2) 3_445 . . 5_666 ?
Ba1 O3 I2A Ba1 16(3) 3_445 . . 7_666 ?
Ba1 O3 I2A O1 -40.7(10) 5_666 . . . ?
Ba1 O3 I2A O1 119(2) 3_445 . . . ?
Ba1 O3 I2A O2 -149(2) 5_666 . . . ?
Ba1 O3 I2A O2 11(3) 3_445 . . . ?
Ba1 O1 I2A Ba1 159(2) . . . 5_666 ?
Ba1 O1 I2A Ba1 177.0(5) 5_666 . . 7_666 ?
Ba1 O1 I2A Ba1 -24(2) . . . 7_666 ?
Ba1 O1 I2A O3 40.9(10) 5_666 . . . ?
Ba1 O1 I2A O3 -160.2(19) . . . . ?
Ba1 O1 I2A O2 141.4(15) 5_666 . . . ?
Ba1 O1 I2A O2 -60(3) . . . . ?
Ba1 O2 I2A Ba1 131.9(13) 7_666 . . 5_666 ?
Ba1 O2 I2A O3 174(2) 7_666 . . . ?
Ba1 O2 I2A O1 78(2) 7_666 . . . ?
O3 I2 O1 Ba1 -165.8(13) . . . . ?
O3 I2 O1 Ba1 -34.7(10) . . . 5_666 ?
O3 I2 O2 Ba1 -160(3) . . . 7_666 ?
O3 I2 O2 I2 71.3(19) . . . 5_667 ?
O1 I2 O3 Ba1 34.5(9) . . . 5_666 ?
O1 I2 O3 Ba1 159.8(12) . . . 3_445 ?
O1 I2 O2 Ba1 -63(3) . . . 7_666 ?
O1 I2 O2 I2 167.6(15) . . . 5_667 ?
O2 I2 O3 Ba1 140.1(19) . . . 5_666 ?
O2 I2 O3 Ba1 -95(2) . . . 3_445 ?
O2 I2 O1 Ba1 94.5(18) . . . . ?
O2 I2 O1 Ba1 -134.5(14) . . . 5_666 ?

loop_
_axis.id
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source . source . . . 1.00000000 0.00000000 0.00000000
omega rotation goniometer -1 . -0.00069000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761
phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta rotation goniometer -1 . 0.00006000 0.00000000 0.00000000 1.00000000
matrixX general general . phi . 1.00000000 0.00000000 0.00000000
matrixY general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ general general . phi . 0.00000000 0.00000000 1.00000000
dacX translation general . phi . 0.00000000 1.00000000 0.00000000
dacY translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ translation general . phi . 0.00000000 0.00000000 1.00000000

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.157
_oxdiff_exptl_absorpt_empirical_full_min 0.803

# start Validation Reply Form
_vrf_SHFSU01_BaIO_1484GPa        
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: Due to limitation of the Opening angle of the DAC
;
_vrf_PLAT029_BaIO_1484GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.417 Why?
RESPONSE: Due to limitation of the Opening angle of the DAC
;
_vrf_PLAT031_BaIO_1484GPa        
;
PROBLEM: Refined Extinction Parameter Within Range of ... 0.000 Sigma
RESPONSE: Reflection intensities may be affected by the type of
measurement performed in a high-pressure experiment.
;
_vrf_PLAT080_BaIO_1484GPa        
;
PROBLEM: Maximum Shift/Error ............................ 0.57 Why ?
RESPONSE: The quality of the intensities under high pressure
can affect to some parameters of the structure.
;
_vrf_PLAT241_BaIO_1484GPa        
;
PROBLEM: High ?MainMol? Ueq as Compared to Neighbors of O2 Check
RESPONSE: Reflection intensities may be affected by the type of
measurement performed in a high-pressure experiment giving a high
thermal parameters for oxygen atoms affecting to the shift.
;
_vrf_PLAT911_BaIO_1484GPa        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 261 Report
RESPONSE: Due to limitation of the Opening angle of the DAC
;
# end Validation Reply Form
