# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_1111111
_database_code_depnum_ccdc_archive 'CCDC 2171255'
loop_
_audit_author_name
_audit_author_address
'Yang Yun'
;Xinjiang Technical Institute of Physics Chemistry
China
;
_audit_update_record             
;
2022-05-07 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;
_audit_creation_date             2022-04-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Ba I3 O9, H'
_chemical_formula_sum            'H Ba I3 O9'
_chemical_formula_weight         663.05
_chemical_melting_point          ?
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   7.777(3)
_cell_length_b                   8.000(3)
_cell_length_c                   13.790(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.803(4)
_cell_angle_gamma                90.00
_cell_volume                     856.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1701
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.62
_exptl_absorpt_coefficient_mu    15.467
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5146
_exptl_absorpt_correction_type   MULTI_SCAN
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    5.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5135
_diffrn_reflns_theta_full        27.36
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         2.62
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                1697
_reflns_number_total             1936
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.274
_refine_ls_extinction_coef       0.00380(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1936
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0170P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0551
_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. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.029)
;
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.65253(5) 0.20363(5) 0.50103(3) 0.01258(12) Uani 1 1 d . . .
I1 I 0.93710(5) 0.20822(5) 0.77062(3) 0.01167(12) Uani 1 1 d . . .
I2 I 0.47191(5) 0.01052(5) 0.76913(3) 0.01019(12) Uani 1 1 d . . .
I3 I 0.82106(5) 0.67050(5) 0.46750(3) 0.01079(12) Uani 1 1 d . . .
O1 O 1.1640(7) 0.2944(7) 0.7635(5) 0.0269(14) Uani 1 1 d . . .
O2 O 0.9865(6) 0.3245(6) 0.4521(4) 0.0217(12) Uani 1 1 d D . .
O3 O 0.6804(6) 0.5554(6) 0.5420(4) 0.0199(12) Uani 1 1 d . . .
O4 O 0.4460(6) 0.0446(5) 0.3471(4) 0.0148(10) Uani 1 1 d . . .
O5 O 0.8428(6) 0.4023(5) 0.8032(4) 0.0220(12) Uani 1 1 d . . .
O6 O 0.6627(6) 0.1046(5) 0.8300(4) 0.0149(11) Uani 1 1 d . . .
O7 O 0.4932(6) -0.1882(5) 0.8304(4) 0.0151(11) Uani 1 1 d . . .
O8 O 0.7310(6) 0.8717(6) 0.4874(4) 0.0247(13) Uani 1 1 d . . .
O9 O 0.9041(6) 0.2163(6) 0.6420(4) 0.0242(12) Uani 1 1 d D . .
H1 H 1.216(10) 0.326(10) 0.814(7) 0.029 Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.0139(2) 0.0128(2) 0.0111(2) 0.00055(16) 0.00065(18) -0.00205(15)
I1 0.0115(2) 0.0138(2) 0.0097(2) 0.00116(17) 0.00041(19) 0.00007(16)
I2 0.0089(2) 0.0113(2) 0.0103(2) -0.00065(17) 0.00048(18) 0.00050(15)
I3 0.0108(2) 0.0132(2) 0.0085(2) -0.00042(17) 0.00167(18) -0.00070(15)
O1 0.016(3) 0.037(3) 0.027(4) 0.002(3) 0.001(3) -0.010(2)
O2 0.019(3) 0.033(3) 0.012(3) 0.004(2) -0.006(2) -0.006(2)
O3 0.027(3) 0.017(2) 0.016(3) 0.001(2) 0.006(2) -0.009(2)
O4 0.019(3) 0.015(2) 0.010(3) -0.002(2) 0.000(2) 0.0007(19)
O5 0.019(3) 0.019(2) 0.028(3) -0.008(2) -0.003(3) 0.007(2)
O6 0.012(2) 0.018(2) 0.015(3) -0.001(2) 0.001(2) -0.0044(18)
O7 0.022(3) 0.011(2) 0.013(3) 0.0006(19) 0.002(2) -0.0008(18)
O8 0.025(3) 0.016(3) 0.034(4) -0.004(2) 0.011(3) 0.002(2)
O9 0.020(3) 0.042(3) 0.011(3) 0.001(2) -0.001(2) 0.000(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 I3 3.8631(13) 3_666 ?
Ba1 O2 2.882(5) . ?
Ba1 O3 2.876(5) . ?
Ba1 O3 3.259(5) 3_666 ?
Ba1 O4 3.012(5) 3_656 ?
Ba1 O4 2.894(4) . ?
Ba1 O5 3.278(6) 4_565 ?
Ba1 O6 2.819(5) 4_565 ?
Ba1 O7 2.774(5) 2_656 ?
Ba1 O8 2.733(5) 1_545 ?
Ba1 O8 3.055(5) 3_666 ?
Ba1 O9 2.692(5) . ?
I1 O1 1.902(5) . ?
I1 O5 1.784(4) . ?
I1 O6 2.466(5) . ?
I1 O9 1.781(5) . ?
I2 O4 1.808(5) 3_656 ?
I2 O6 1.830(4) . ?
I2 O7 1.804(4) . ?
I3 Ba1 3.8631(13) 3_666 ?
I3 O2 1.819(5) 3_766 ?
I3 O3 1.791(5) . ?
I3 O8 1.782(5) . ?
O2 I3 1.819(5) 3_766 ?
O3 Ba1 3.259(5) 3_666 ?
O4 Ba1 3.012(5) 3_656 ?
O4 I2 1.808(5) 3_656 ?
O5 Ba1 3.278(6) 4_566 ?
O6 Ba1 2.819(5) 4_566 ?
O7 Ba1 2.774(5) 2_646 ?
O8 Ba1 2.733(5) 1_565 ?
O8 Ba1 3.055(5) 3_666 ?

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 I3 144.47(10) . 3_666 ?
O2 Ba1 O3 118.42(13) . 3_666 ?
O2 Ba1 O4 116.76(14) . . ?
O2 Ba1 O4 130.29(13) . 3_656 ?
O2 Ba1 O5 56.18(13) . 4_565 ?
O2 Ba1 O8 166.36(14) . 3_666 ?
O3 Ba1 I3 27.49(9) 3_666 3_666 ?
O3 Ba1 I3 77.64(10) . 3_666 ?
O3 Ba1 O2 69.97(14) . . ?
O3 Ba1 O3 60.56(15) . 3_666 ?
O3 Ba1 O4 121.85(14) . 3_656 ?
O3 Ba1 O4 127.44(13) . . ?
O3 Ba1 O5 112.86(12) 3_666 4_565 ?
O3 Ba1 O5 112.55(13) . 4_565 ?
O3 Ba1 O8 104.31(13) . 3_666 ?
O4 Ba1 I3 79.48(9) 3_656 3_666 ?
O4 Ba1 I3 72.48(9) . 3_666 ?
O4 Ba1 O3 106.83(12) 3_656 3_666 ?
O4 Ba1 O3 73.68(12) . 3_666 ?
O4 Ba1 O4 93.98(13) . 3_656 ?
O4 Ba1 O5 62.14(13) . 4_565 ?
O4 Ba1 O5 123.29(12) 3_656 4_565 ?
O4 Ba1 O8 56.16(15) . 3_666 ?
O4 Ba1 O8 63.34(13) 3_656 3_666 ?
O5 Ba1 I3 129.24(8) 4_565 3_666 ?
O6 Ba1 I3 91.04(9) 4_565 3_666 ?
O6 Ba1 O2 63.83(13) 4_565 . ?
O6 Ba1 O3 65.19(13) 4_565 3_666 ?
O6 Ba1 O3 68.08(14) 4_565 . ?
O6 Ba1 O4 70.28(13) 4_565 . ?
O6 Ba1 O4 163.61(13) 4_565 3_656 ?
O6 Ba1 O5 53.97(12) 4_565 4_565 ?
O6 Ba1 O8 102.63(14) 4_565 3_666 ?
O7 Ba1 I3 52.67(10) 2_656 3_666 ?
O7 Ba1 O2 120.08(14) 2_656 . ?
O7 Ba1 O3 67.31(13) 2_656 3_666 ?
O7 Ba1 O3 63.92(14) 2_656 . ?
O7 Ba1 O4 59.64(12) 2_656 3_656 ?
O7 Ba1 O4 121.13(14) 2_656 . ?
O7 Ba1 O5 176.07(12) 2_656 4_565 ?
O7 Ba1 O6 124.12(13) 2_656 4_565 ?
O7 Ba1 O8 65.02(14) 2_656 3_666 ?
O8 Ba1 I3 118.57(11) 1_545 3_666 ?
O8 Ba1 I3 26.74(8) 3_666 3_666 ?
O8 Ba1 O2 95.93(15) 1_545 . ?
O8 Ba1 O3 137.75(14) 1_545 3_666 ?
O8 Ba1 O3 161.65(15) 1_545 . ?
O8 Ba1 O3 50.00(12) 3_666 3_666 ?
O8 Ba1 O4 68.90(14) 1_545 . ?
O8 Ba1 O4 58.17(15) 1_545 3_656 ?
O8 Ba1 O5 65.19(15) 1_545 4_565 ?
O8 Ba1 O5 118.30(13) 3_666 4_565 ?
O8 Ba1 O6 117.12(16) 1_545 4_565 ?
O8 Ba1 O7 117.54(15) 1_545 2_656 ?
O8 Ba1 O8 91.92(14) 1_545 3_666 ?
O9 Ba1 I3 124.92(11) . 3_666 ?
O9 Ba1 O2 61.62(13) . . ?
O9 Ba1 O3 77.08(14) . . ?
O9 Ba1 O3 130.70(14) . 3_666 ?
O9 Ba1 O4 154.72(14) . . ?
O9 Ba1 O4 73.94(14) . 3_656 ?
O9 Ba1 O5 105.60(14) . 4_565 ?
O9 Ba1 O6 122.33(14) . 4_565 ?
O9 Ba1 O7 72.28(15) . 2_656 ?
O9 Ba1 O8 85.95(16) . 1_545 ?
O9 Ba1 O8 130.31(16) . 3_666 ?
O1 I1 O6 163.6(2) . . ?
O5 I1 O1 95.3(2) . . ?
O5 I1 O6 80.6(2) . . ?
O9 I1 O1 91.4(2) . . ?
O9 I1 O5 100.3(2) . . ?
O9 I1 O6 104.9(2) . . ?
O4 I2 O6 101.1(2) 3_656 . ?
O7 I2 O4 99.9(2) . 3_656 ?
O7 I2 O6 95.4(2) . . ?
Ba1 I3 Ba1 84.874(19) 3_666 . ?
O2 I3 Ba1 133.36(17) 3_766 3_666 ?
O2 I3 Ba1 102.41(15) 3_766 . ?
O3 I3 Ba1 40.51(16) . . ?
O3 I3 Ba1 57.12(16) . 3_666 ?
O3 I3 O2 99.8(2) . 3_766 ?
O8 I3 Ba1 133.90(17) . . ?
O8 I3 Ba1 50.44(16) . 3_666 ?
O8 I3 O2 101.8(2) . 3_766 ?
O8 I3 O3 96.9(2) . . ?
I3 O2 Ba1 126.1(2) 3_766 . ?
Ba1 O3 Ba1 119.44(15) . 3_666 ?
I3 O3 Ba1 95.39(18) . 3_666 ?
I3 O3 Ba1 115.6(2) . . ?
Ba1 O4 Ba1 86.02(13) . 3_656 ?
I2 O4 Ba1 124.64(19) 3_656 3_656 ?
I2 O4 Ba1 123.4(2) 3_656 . ?
I1 O5 Ba1 101.1(2) . 4_566 ?
I1 O6 Ba1 98.91(14) . 4_566 ?
I2 O6 Ba1 123.5(2) . 4_566 ?
I2 O6 I1 133.0(3) . . ?
I2 O7 Ba1 129.4(2) . 2_646 ?
Ba1 O8 Ba1 88.08(13) 1_565 3_666 ?
I3 O8 Ba1 102.82(19) . 3_666 ?
I3 O8 Ba1 168.2(3) . 1_565 ?
I1 O9 Ba1 141.4(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
