# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_2
_database_code_depnum_ccdc_archive 'CCDC 2167789'
loop_
_audit_author_name
_audit_author_address
'Kang Min Ok'
;Sogang University
South Korea
;
_audit_update_record             
;
2022-04-21 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(H2 I3 O9), H12 Mg O6'
_chemical_formula_sum            'H16 I6 Mg O24'
_chemical_formula_weight         1185.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Mg Mg 0.0486 0.0363 '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           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                   7.1697(2)
_cell_length_b                   21.3401(5)
_cell_length_c                   7.6048(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.1430(10)
_cell_angle_gamma                90
_cell_volume                     1111.86(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   0.343
_shelx_estimated_absorpt_T_min   0.234
_exptl_absorpt_coefficient_mu    8.515
_exptl_absorpt_correction_T_max  0.5398
_exptl_absorpt_correction_T_min  0.2394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0721 before and 0.0480 after correction. The Ratio of minimum to maximum transmission is 0.4435. The λ/2 correction factor is Not present.'
_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    3.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            27316
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_min         2.961
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2604
_reflns_number_total             2770
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00156(4)
_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   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2770
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0149
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1.8180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0269
_refine_ls_wR_factor_ref         0.0274
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O10-H10A = O10-H10B
 0.85 with sigma of 0.02
 H10A-H10B
 1.34 with sigma of 0.04
 Mg1-H10A \\sim Mg1-H10B
 with sigma of 0.02
3.a Riding coordinates:
 O1(H1), O2(H2A,H2B), O8(H8A,H8B), O10(H10A,H10B)
3.b Tetrahedral OH refined with riding coordinates:
 O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_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
I1 I 0.53174(2) 0.79326(2) 0.96708(2) 0.01561(4) Uani 1 1 d . . . . .
I2 I 0.56799(2) 0.61251(2) 0.99768(2) 0.01664(4) Uani 1 1 d . . . . .
I3 I 0.10154(2) 0.67798(2) 1.02774(2) 0.01726(5) Uani 1 1 d . . . . .
Mg1 Mg 0.000000 0.500000 0.500000 0.0232(3) Uani 1 2 d DS T P . .
O1 O 0.5428(3) 0.88234(9) 0.9970(3) 0.0274(4) Uani 1 1 d . . . . .
H1 H 0.552572 0.892527 1.097054 0.056(13) Uiso 1 1 d R . . . .
O2 O 0.2838(3) 0.47570(10) 0.6623(3) 0.0309(5) Uani 1 1 d . . . . .
H2A H 0.338108 0.448357 0.613662 0.063(14) Uiso 1 1 d R . . . .
H2B H 0.353218 0.502517 0.694232 0.061(15) Uiso 1 1 d R . . . .
O3 O -0.0731(3) 0.74270(10) 1.0467(3) 0.0292(5) Uani 1 1 d . . . . .
H3 H -0.012957 0.769964 1.116689 0.044 Uiso 1 1 calc R . . . .
O4 O 0.5841(3) 0.56120(9) 0.8132(3) 0.0238(4) Uani 1 1 d . . . . .
O5 O -0.0192(3) 0.61818(10) 1.1157(3) 0.0295(5) Uani 1 1 d . . . . .
O6 O 0.2716(3) 0.78736(9) 0.9139(3) 0.0250(4) Uani 1 1 d . . . . .
O7 O 0.5192(3) 0.68419(9) 0.8625(3) 0.0243(4) Uani 1 1 d . . . . .
O8 O 0.0877(3) 0.49998(11) 0.2625(3) 0.0362(5) Uani 1 1 d . . . . .
H8A H 0.167363 0.482569 0.229920 0.069(15) Uiso 1 1 d R . . . .
H8B H 0.065673 0.529129 0.203140 0.067(15) Uiso 1 1 d R . . . .
O9 O 0.5594(3) 0.80257(9) 0.7424(2) 0.0230(4) Uani 1 1 d . . . . .
O10 O 0.0649(3) 0.59297(10) 0.5322(3) 0.0357(5) Uani 1 1 d D . . . .
H10A H 0.096911 0.612964 0.454423 0.054 Uiso 1 1 d DR . . . .
H10B H 0.056881 0.612334 0.621653 0.054 Uiso 1 1 d DR . . . .
O11 O 0.3237(3) 0.59321(9) 0.9996(3) 0.0275(4) Uani 1 1 d . . . . .
O12 O -0.0158(3) 0.66941(9) 0.7861(3) 0.0246(4) 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
I1 O1 1.9133(19) . ?
I1 O6 1.7928(19) . ?
I1 O7 2.4529(19) . ?
I1 O9 1.7883(18) . ?
I2 O4 1.8102(18) . ?
I2 O7 1.8187(18) . ?
I2 O11 1.8037(19) . ?
I3 O3 1.8979(19) . ?
I3 O5 1.7796(19) . ?
I3 O11 2.461(2) . ?
I3 O12 1.7909(19) . ?
Mg1 O2 2.110(2) . ?
Mg1 O2 2.110(2) 3_566 ?
Mg1 O8 2.080(2) . ?
Mg1 O8 2.080(2) 3_566 ?
Mg1 O10 2.036(2) 3_566 ?
Mg1 O10 2.036(2) . ?
O1 H1 0.7745 . ?
O2 H2A 0.8450 . ?
O2 H2B 0.7504 . ?
O3 H3 0.8200 . ?
O8 H8A 0.7808 . ?
O8 H8B 0.7576 . ?
O10 H10A 0.8149 . ?
O10 H10B 0.8126 . ?

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
O1 I1 O7 167.84(7) . . ?
O6 I1 O1 95.78(9) . . ?
O6 I1 O7 85.64(8) . . ?
O9 I1 O1 89.47(9) . . ?
O9 I1 O6 101.13(9) . . ?
O9 I1 O7 78.42(7) . . ?
O4 I2 O7 96.66(9) . . ?
O11 I2 O4 98.76(9) . . ?
O11 I2 O7 99.87(9) . . ?
O3 I3 O11 179.10(8) . . ?
O5 I3 O3 95.07(10) . . ?
O5 I3 O11 84.53(8) . . ?
O5 I3 O12 100.32(10) . . ?
O12 I3 O3 91.80(9) . . ?
O12 I3 O11 87.48(8) . . ?
O2 Mg1 O2 180.00(12) . 3_566 ?
O8 Mg1 O2 91.25(9) 3_566 3_566 ?
O8 Mg1 O2 91.25(9) . . ?
O8 Mg1 O2 88.75(9) . 3_566 ?
O8 Mg1 O2 88.75(9) 3_566 . ?
O8 Mg1 O8 180.00(13) 3_566 . ?
O10 Mg1 O2 88.72(9) 3_566 . ?
O10 Mg1 O2 91.28(9) . . ?
O10 Mg1 O2 91.28(9) 3_566 3_566 ?
O10 Mg1 O2 88.72(9) . 3_566 ?
O10 Mg1 O8 90.71(9) 3_566 . ?
O10 Mg1 O8 90.71(9) . 3_566 ?
O10 Mg1 O8 89.29(9) . . ?
O10 Mg1 O8 89.29(9) 3_566 3_566 ?
O10 Mg1 O10 180.0 . 3_566 ?
I1 O1 H1 112.6 . . ?
Mg1 O2 H2A 113.8 . . ?
Mg1 O2 H2B 115.8 . . ?
H2A O2 H2B 108.7 . . ?
I3 O3 H3 109.5 . . ?
I2 O7 I1 129.21(9) . . ?
Mg1 O8 H8A 135.5 . . ?
Mg1 O8 H8B 117.0 . . ?
H8A O8 H8B 104.1 . . ?
Mg1 O10 H10A 121.7 . . ?
Mg1 O10 H10B 121.7 . . ?
H10A O10 H10B 116.5 . . ?
I2 O11 I3 119.20(9) . . ?

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
O4 I2 O7 I1 -166.23(13) . . . . ?
O4 I2 O11 I3 -136.76(11) . . . . ?
O7 I2 O11 I3 -38.37(12) . . . . ?
O11 I2 O7 I1 93.64(13) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT430_2                   
;
PROBLEM: Short Inter D...A Contact  O7       ..O9       .       2.83 Ang.  
RESPONSE: This is a real contact in the crystal. We calculate the BVS for O7 and O9, the results reveal that there is no hydrogen donor and acceptor between. In addtion, we can not locate the hydrogen atom in the difference map.
;
