# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelxl_pl
_audit_block_doi                 10.25505/fiz.icsd.cc25h562
_database_code_depnum_ccdc_archive 'CCDC 2010573'
loop_
_audit_author_name
_audit_author_address
'Zhiyong Bai'
;University of Chinese Academic of Sciences
China
;
_audit_update_record             
;
2020-06-18 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;
_audit_creation_date             2020-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(I0.5 O1.5), Al1 H12 O6, 2(N0.5 O1.5)'
_chemical_formula_sum            'Al H12 I2 N O15'
_chemical_formula_weight         546.91
_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'
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'
N N 0.0061 0.0033 '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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'

_cell_length_a                   6.7200(7)
_cell_length_b                   6.7200(7)
_cell_length_c                   8.0975(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     316.68(8)
_cell_formula_units_Z            0.99996
_cell_measurement_reflns_used    1039
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4546
_cell_measurement_theta_min      3.5009
_shelx_estimated_absorpt_T_max   1
_shelx_estimated_absorpt_T_min   0
_exptl_absorpt_coefficient_mu    5.117
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7911
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.868
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2383
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.452
_diffrn_reflns_theta_min         3.501
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_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                304
_reflns_number_total             307
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.076(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0160
_refine_ls_restrained_S_all      1.305
_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)+(0.0184P)²+0.1781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0438
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H00a(0.5) H00b(0.5) O00A(0.25)
3.a Rotating group:
 O004(H00a,H00b)
;
_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
I001 I 0.333333 0.666667 0.11015(4) 0.0165(2) Uani 1 6 d S T P . .
O003 O 0.4692(2) 0.5308(2) 0.2151(3) 0.0284(6) Uani 1 2 d S T P . .
Al02 Al 0.000000 0.000000 0.500000 0.0150(5) Uani 1 12 d S T P . .
O004 O 0.2704(4) 0.1352(2) 0.3726(3) 0.0235(6) Uani 1 2 d S T P . .
H00A H 0.299637 0.267527 0.336867 0.035 Uiso 0.5 1 d GR . . . .
H00B H 0.249085 0.056140 0.283648 0.035 Uiso 0.5 1 d GR . . . .
N009 N 0.000000 0.000000 0.000000 0.0235(17) Uani 1 12 d S T P . .
O00A O 0.1867(8) 0.000000 0.000000 0.0333(13) Uani 0.5 2 d S T P . .


_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
I001 O003 1.796(3) 2_665 ?
I001 O003 1.796(3) 3_565 ?
I001 O003 1.796(3) . ?
Al02 O004 1.882(2) 2 ?
Al02 O004 1.882(2) 9_556 ?
Al02 O004 1.882(2) 3 ?
Al02 O004 1.882(2) 8_556 ?
Al02 O004 1.882(2) . ?
Al02 O004 1.882(2) 7_556 ?
N009 O00A 1.255(5) . ?
N009 O00A 1.255(5) 2 ?
N009 O00A 1.255(5) 3 ?
N009 O00A 1.255(5) 9 ?
N009 O00A 1.255(5) 8 ?
N009 O00A 1.255(5) 7 ?
O00A O00A 1.255(5) 8 ?
O00A O00A 1.255(5) 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
O003 I001 O003 99.43(12) 2_665 3_565 ?
O003 I001 O003 99.43(12) 2_665 . ?
O003 I001 O003 99.43(12) 3_565 . ?
O004 Al02 O004 92.81(11) 9_556 7_556 ?
O004 Al02 O004 87.19(11) 2 7_556 ?
O004 Al02 O004 92.81(11) . 3 ?
O004 Al02 O004 87.19(11) . 9_556 ?
O004 Al02 O004 92.81(11) . 2 ?
O004 Al02 O004 87.19(11) 3 8_556 ?
O004 Al02 O004 180.00(12) 9_556 3 ?
O004 Al02 O004 92.81(11) 3 2 ?
O004 Al02 O004 87.19(11) . 8_556 ?
O004 Al02 O004 87.19(11) 3 7_556 ?
O004 Al02 O004 87.19(11) 9_556 2 ?
O004 Al02 O004 180.00(12) 2 8_556 ?
O004 Al02 O004 180.0 . 7_556 ?
O004 Al02 O004 92.81(11) 9_556 8_556 ?
O004 Al02 O004 92.81(11) 8_556 7_556 ?
O00A N009 O00A 60.0 . 9 ?
O00A N009 O00A 60.0 3 7 ?
O00A N009 O00A 180.0 . 7 ?
O00A N009 O00A 60.0 9 2 ?
O00A N009 O00A 60.0 7 2 ?
O00A N009 O00A 120.0 9 8 ?
O00A N009 O00A 120.0 7 8 ?
O00A N009 O00A 120.0 9 7 ?
O00A N009 O00A 60.0 3 8 ?
O00A N009 O00A 180.0(8) 9 3 ?
O00A N009 O00A 120.0 . 2 ?
O00A N009 O00A 60.0 . 8 ?
O00A N009 O00A 120.0 3 2 ?
O00A N009 O00A 120.0 . 3 ?
O00A N009 O00A 180.0 8 2 ?
N009 O00A O00A 60.0 . 8 ?
N009 O00A O00A 60.000(1) . 9 ?
O00A O00A O00A 120.0 8 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
O00A N009 O00A O00A 180.0 9 . . 8 ?
O00A N009 O00A O00A 180.0 3 . . 9 ?
O00A N009 O00A O00A 0.0 2 . . 9 ?
O00A N009 O00A O00A 180.0 2 . . 8 ?
O00A N009 O00A O00A 0.0 3 . . 8 ?
O00A N009 O00A O00A 180.0 8 . . 9 ?


_olex2_submission_special_instructions 'No special instructions were received'
