# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_K2Al(IO3)4(H0.5IO3)2
_database_code_depnum_ccdc_archive 'CCDC 1975452'
loop_
_audit_author_name
_audit_author_address
'Jianhan Zhang'
;Sanming Univeristy
China
;
_audit_update_record             
;
2020-01-05 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-12-29
_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         'Al H I6 K2 O18'
_chemical_formula_sum            'Al H I6 K2 O18'
_chemical_formula_weight         1155.59
_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'
K K 0.2009 0.2494 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5110(3)
_cell_length_b                   7.5446(2)
_cell_length_c                   7.5819(4)
_cell_angle_alpha                99.535(3)
_cell_angle_beta                 96.567(4)
_cell_angle_gamma                96.365(3)
_cell_volume                     417.22(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4485
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      2.7270
_cell_measurement_theta_max      30.3960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.815
_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            ?
_exptl_crystal_density_diffrn    4.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             514
_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  0.0256
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6305
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.467
_diffrn_reflns_theta_min         2.749
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Rigaku XtaLab Mini II'
_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                2253
_reflns_number_total             2368
_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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.126
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.190
_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)+(0.0166P)²+3.1592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0638
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: H9(0.5)
3.a Tetrahedral OH refined with riding coordinates:
 O9(H9)
;
_atom_sites_solution_hydrogens   geom
_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
K1 K 0.82788(17) 0.34068(17) 0.81480(18) 0.0209(2) Uani 1 1 d . . . . .
Al1 Al 0.500000 1.000000 0.500000 0.0085(4) Uani 1 2 d S T P . .
I1 I 0.69291(4) 0.82927(4) 0.14840(4) 0.00836(7) Uani 1 1 d . . . . .
I2 I 0.33771(4) 0.64447(4) 0.71192(4) 0.00864(8) Uani 1 1 d . . . . .
I3 I 0.86608(4) 0.81224(4) 0.65916(4) 0.00996(8) Uani 1 1 d . . . . .
O1 O 0.5486(5) 0.8078(5) 0.3253(5) 0.0141(7) Uani 1 1 d . . . . .
O2 O 0.9080(5) 0.8787(6) 0.2965(5) 0.0177(8) Uani 1 1 d . . . . .
O3 O 0.6902(6) 0.5911(5) 0.0725(5) 0.0169(8) Uani 1 1 d . . . . .
O4 O 0.3341(5) 0.8259(5) 0.5763(5) 0.0154(7) Uani 1 1 d . . . . .
O5 O 0.0949(5) 0.5893(5) 0.6888(6) 0.0158(7) Uani 1 1 d . . . . .
O6 O 0.3833(5) 0.7922(5) 0.9292(5) 0.0167(8) Uani 1 1 d . . . . .
O7 O 0.6962(5) 0.9682(5) 0.6703(5) 0.0135(7) Uani 1 1 d . . . . .
O8 O 0.7118(5) 0.6072(5) 0.6343(6) 0.0167(8) Uani 1 1 d . . . . .
O9 O 0.9256(5) 0.8480(5) 0.9085(5) 0.0160(7) Uani 1 1 d . . . . .
H9 H 0.972274 0.953036 0.946100 0.024 Uiso 0.5 1 calc R . . . .


_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
K1 K1 3.883(3) 2_767 ?
K1 Al1 3.6862(13) 1_545 ?
K1 I2 3.9185(14) 2_667 ?
K1 O1 2.932(4) 2_666 ?
K1 O2 2.834(4) 2_766 ?
K1 O3 2.851(4) 1_556 ?
K1 O4 3.074(4) 2_666 ?
K1 O5 2.941(4) 1_655 ?
K1 O6 2.879(4) 2_667 ?
K1 O7 2.862(4) 1_545 ?
K1 O8 2.776(4) . ?
K1 O9 3.247(4) 2_767 ?
Al1 O1 1.893(4) 2_676 ?
Al1 O1 1.893(4) . ?
Al1 O4 1.914(4) 2_676 ?
Al1 O4 1.914(4) . ?
Al1 O7 1.908(4) 2_676 ?
Al1 O7 1.908(4) . ?
I1 O1 1.835(4) . ?
I1 O2 1.823(4) . ?
I1 O3 1.791(4) . ?
I2 O4 1.844(4) . ?
I2 O5 1.807(4) . ?
I2 O6 1.803(4) . ?
I3 O7 1.829(4) . ?
I3 O8 1.797(4) . ?
I3 O9 1.860(4) . ?
O9 H9 0.8200 . ?

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
K1 K1 I2 69.66(4) 2_767 2_667 ?
Al1 K1 K1 173.26(6) 1_545 2_767 ?
Al1 K1 I2 105.54(3) 1_545 2_667 ?
O1 K1 K1 148.89(9) 2_666 2_767 ?
O1 K1 Al1 30.62(7) 2_666 1_545 ?
O1 K1 I2 84.23(8) 2_666 2_667 ?
O1 K1 O4 51.79(10) 2_666 2_666 ?
O1 K1 O5 132.56(11) 2_666 1_655 ?
O1 K1 O9 122.00(11) 2_666 2_767 ?
O2 K1 K1 92.90(9) 2_766 2_767 ?
O2 K1 Al1 85.68(8) 2_766 1_545 ?
O2 K1 I2 121.90(9) 2_766 2_667 ?
O2 K1 O1 115.75(11) 2_766 2_666 ?
O2 K1 O3 152.61(12) 2_766 1_556 ?
O2 K1 O4 78.16(11) 2_766 2_666 ?
O2 K1 O5 75.80(12) 2_766 1_655 ?
O2 K1 O6 114.60(12) 2_766 2_667 ?
O2 K1 O7 64.36(11) 2_766 1_545 ?
O2 K1 O9 57.16(11) 2_766 2_767 ?
O3 K1 K1 62.06(9) 1_556 2_767 ?
O3 K1 Al1 117.82(9) 1_556 1_545 ?
O3 K1 I2 41.81(8) 1_556 2_667 ?
O3 K1 O1 87.27(11) 1_556 2_666 ?
O3 K1 O4 129.22(12) 1_556 2_666 ?
O3 K1 O5 100.11(12) 1_556 1_655 ?
O3 K1 O6 60.37(11) 1_556 2_667 ?
O3 K1 O7 129.57(12) 1_556 1_545 ?
O3 K1 O9 98.81(11) 1_556 2_767 ?
O4 K1 K1 154.53(9) 2_666 2_767 ?
O4 K1 Al1 31.26(7) 2_666 1_545 ?
O4 K1 I2 135.18(8) 2_666 2_667 ?
O4 K1 O9 126.66(11) 2_666 2_767 ?
O5 K1 K1 63.56(9) 1_655 2_767 ?
O5 K1 Al1 122.24(9) 1_655 1_545 ?
O5 K1 I2 130.83(9) 1_655 2_667 ?
O5 K1 O4 91.03(11) 1_655 2_666 ?
O5 K1 O9 103.24(11) 1_655 2_767 ?
O6 K1 K1 93.70(9) 2_667 2_767 ?
O6 K1 Al1 80.95(8) 2_667 1_545 ?
O6 K1 I2 25.34(7) 2_667 2_667 ?
O6 K1 O1 64.35(11) 2_667 2_666 ?
O6 K1 O4 111.74(11) 2_667 2_666 ?
O6 K1 O5 156.16(12) 2_667 1_655 ?
O6 K1 O9 69.36(11) 2_667 2_767 ?
O7 K1 K1 143.52(10) 1_545 2_767 ?
O7 K1 Al1 30.73(7) 1_545 1_545 ?
O7 K1 I2 97.44(9) 1_545 2_667 ?
O7 K1 O1 54.00(11) 1_545 2_666 ?
O7 K1 O4 52.38(11) 1_545 2_666 ?
O7 K1 O5 129.36(12) 1_545 1_655 ?
O7 K1 O6 73.08(11) 1_545 2_667 ?
O7 K1 O9 80.84(10) 1_545 2_767 ?
O8 K1 K1 97.01(9) . 2_767 ?
O8 K1 Al1 89.24(8) . 1_545 ?
O8 K1 I2 113.41(9) . 2_667 ?
O8 K1 O1 77.64(11) . 2_666 ?
O8 K1 O2 123.76(13) . 2_766 ?
O8 K1 O3 73.49(12) . 1_556 ?
O8 K1 O4 69.71(11) . 2_666 ?
O8 K1 O5 60.44(11) . 1_655 ?
O8 K1 O6 119.73(12) . 2_667 ?
O8 K1 O7 119.20(12) . 1_545 ?
O8 K1 O9 159.15(11) . 2_767 ?
O9 K1 K1 62.70(8) 2_767 2_767 ?
O9 K1 Al1 111.27(8) 2_767 1_545 ?
O9 K1 I2 65.92(7) 2_767 2_667 ?
K1 Al1 K1 180.0 1_565 2_666 ?
O1 Al1 K1 127.92(12) 2_676 2_666 ?
O1 Al1 K1 52.08(12) 2_676 1_565 ?
O1 Al1 K1 127.92(12) . 1_565 ?
O1 Al1 K1 52.08(12) . 2_666 ?
O1 Al1 O1 180.00(17) 2_676 . ?
O1 Al1 O4 87.22(16) 2_676 2_676 ?
O1 Al1 O4 87.22(16) . . ?
O1 Al1 O4 92.78(16) 2_676 . ?
O1 Al1 O4 92.78(16) . 2_676 ?
O1 Al1 O7 92.40(16) 2_676 2_676 ?
O1 Al1 O7 87.60(16) 2_676 . ?
O1 Al1 O7 87.60(16) . 2_676 ?
O1 Al1 O7 92.40(16) . . ?
O4 Al1 K1 56.45(12) . 2_666 ?
O4 Al1 K1 123.55(12) 2_676 2_666 ?
O4 Al1 K1 123.55(12) . 1_565 ?
O4 Al1 K1 56.45(12) 2_676 1_565 ?
O4 Al1 O4 180.0 2_676 . ?
O7 Al1 K1 50.02(11) . 1_565 ?
O7 Al1 K1 129.98(11) 2_676 1_565 ?
O7 Al1 K1 50.02(11) 2_676 2_666 ?
O7 Al1 K1 129.98(11) . 2_666 ?
O7 Al1 O4 93.19(16) . . ?
O7 Al1 O4 93.19(16) 2_676 2_676 ?
O7 Al1 O4 86.81(16) . 2_676 ?
O7 Al1 O4 86.81(17) 2_676 . ?
O7 Al1 O7 180.0 2_676 . ?
K1 I1 K1 140.39(4) 2_766 2_666 ?
O1 I1 K1 41.72(13) . 2_666 ?
O1 I1 K1 120.11(12) . 2_766 ?
O2 I1 K1 137.48(13) . 2_666 ?
O2 I1 K1 40.91(13) . 2_766 ?
O2 I1 O1 96.75(18) . . ?
O3 I1 K1 65.05(13) . 2_766 ?
O3 I1 K1 80.88(13) . 2_666 ?
O3 I1 O1 96.26(17) . . ?
O3 I1 O2 99.65(19) . . ?
K1 I2 K1 143.35(4) 2_667 2_666 ?
O4 I2 K1 45.59(13) . 2_666 ?
O4 I2 K1 125.98(12) . 2_667 ?
O5 I2 K1 76.16(13) . 2_666 ?
O5 I2 K1 69.05(13) . 2_667 ?
O5 I2 O4 95.34(17) . . ?
O6 I2 K1 43.09(13) . 2_667 ?
O6 I2 K1 140.15(13) . 2_666 ?
O6 I2 O4 96.29(18) . . ?
O6 I2 O5 101.32(19) . . ?
K1 I3 K1 143.74(4) . 1_565 ?
O7 I3 K1 39.76(12) . 1_565 ?
O7 I3 K1 125.78(12) . . ?
O7 I3 O9 93.61(17) . . ?
O8 I3 K1 39.33(13) . . ?
O8 I3 K1 134.04(13) . 1_565 ?
O8 I3 O7 96.71(17) . . ?
O8 I3 O9 97.37(18) . . ?
O9 I3 K1 70.87(12) . . ?
O9 I3 K1 76.92(13) . 1_565 ?
Al1 O1 K1 97.31(15) . 2_666 ?
I1 O1 K1 113.67(17) . 2_666 ?
I1 O1 Al1 125.9(2) . . ?
I1 O2 K1 114.17(18) . 2_766 ?
I1 O3 K1 141.6(2) . 1_554 ?
Al1 O4 K1 92.29(14) . 2_666 ?
I2 O4 K1 109.03(16) . 2_666 ?
I2 O4 Al1 139.2(2) . . ?
I2 O5 K1 138.31(18) . 1_455 ?
I2 O6 K1 111.57(17) . 2_667 ?
Al1 O7 K1 99.25(15) . 1_565 ?
I3 O7 K1 116.12(16) . 1_565 ?
I3 O7 Al1 132.4(2) . . ?
I3 O8 K1 116.44(17) . . ?
K1 O9 H9 97.4 2_767 . ?
I3 O9 K1 134.99(18) . 2_767 ?
I3 O9 H9 109.5 . . ?

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
K1 Al1 O1 K1 180.0 1_565 . . 2_666 ?
K1 Al1 O1 I1 126.4(3) 2_666 . . . ?
K1 Al1 O1 I1 -53.6(3) 1_565 . . . ?
K1 I1 O1 K1 -133.46(11) 2_766 . . 2_666 ?
K1 I1 O1 Al1 107.3(2) 2_766 . . . ?
K1 I1 O1 Al1 -119.3(3) 2_666 . . . ?
K1 I1 O2 K1 118.83(15) 2_666 . . 2_766 ?
K1 I1 O3 K1 141.3(3) 2_666 . . 1_554 ?
K1 I1 O3 K1 -59.5(3) 2_766 . . 1_554 ?
K1 I2 O4 K1 -132.59(10) 2_667 . . 2_666 ?
K1 I2 O4 Al1 109.7(3) 2_667 . . . ?
K1 I2 O4 Al1 -117.7(4) 2_666 . . . ?
K1 I2 O5 K1 -51.5(2) 2_667 . . 1_455 ?
K1 I2 O5 K1 140.2(3) 2_666 . . 1_455 ?
K1 I2 O6 K1 123.51(15) 2_666 . . 2_667 ?
K1 I3 O7 K1 133.45(12) . . . 1_565 ?
K1 I3 O7 Al1 -92.9(3) . . . . ?
K1 I3 O7 Al1 133.7(4) 1_565 . . . ?
K1 I3 O8 K1 -126.12(14) 1_565 . . . ?
K1 I3 O9 K1 -152.5(2) 1_565 . . 2_767 ?
K1 I3 O9 K1 44.4(2) . . . 2_767 ?
O1 I1 O2 K1 129.40(19) . . . 2_766 ?
O1 I1 O3 K1 -179.8(3) . . . 1_554 ?
O2 I1 O1 K1 -169.26(18) . . . 2_666 ?
O2 I1 O1 Al1 71.5(3) . . . . ?
O2 I1 O3 K1 -81.9(3) . . . 1_554 ?
O3 I1 O1 K1 -68.73(19) . . . 2_666 ?
O3 I1 O1 Al1 172.0(3) . . . . ?
O3 I1 O2 K1 31.8(2) . . . 2_766 ?
O4 Al1 O1 K1 -131.58(14) 2_676 . . 2_666 ?
O4 Al1 O1 K1 48.42(14) . . . 2_666 ?
O4 Al1 O1 I1 174.8(3) . . . . ?
O4 Al1 O1 I1 -5.2(3) 2_676 . . . ?
O4 I2 O5 K1 -178.1(3) . . . 1_455 ?
O4 I2 O6 K1 138.36(18) . . . 2_667 ?
O5 I2 O4 K1 -64.67(18) . . . 2_666 ?
O5 I2 O4 Al1 177.6(3) . . . . ?
O5 I2 O6 K1 41.6(2) . . . 2_667 ?
O6 I2 O4 K1 -166.71(17) . . . 2_666 ?
O6 I2 O4 Al1 75.6(4) . . . . ?
O6 I2 O5 K1 -80.5(3) . . . 1_455 ?
O7 Al1 O1 K1 -38.50(15) 2_676 . . 2_666 ?
O7 Al1 O1 K1 141.50(15) . . . 2_666 ?
O7 Al1 O1 I1 -92.2(3) . . . . ?
O7 Al1 O1 I1 87.8(3) 2_676 . . . ?
O7 I3 O8 K1 -141.75(19) . . . . ?
O7 I3 O9 K1 171.1(3) . . . 2_767 ?
O8 I3 O7 K1 162.37(19) . . . 1_565 ?
O8 I3 O7 Al1 -64.0(3) . . . . ?
O8 I3 O9 K1 73.9(3) . . . 2_767 ?
O9 I3 O7 K1 64.51(19) . . . 1_565 ?
O9 I3 O7 Al1 -161.8(3) . . . . ?
O9 I3 O8 K1 -47.2(2) . . . . ?

_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_Rb2Ga(IO3)4(H0.5IO3)2
_database_code_depnum_ccdc_archive 'CCDC 1975455'
loop_
_audit_author_name
_audit_author_address
'Jianhan Zhang'
;Sanming Univeristy
China
;
_audit_update_record             
;
2020-01-05 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-12-30
_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         HRb2GaI6O18
_chemical_formula_sum            HRb2GaI6O18
_chemical_formula_weight         1291.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         KGaIO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6423(5)
_cell_length_b                   7.6595(4)
_cell_length_c                   7.6941(6)
_cell_angle_alpha                99.120(6)
_cell_angle_beta                 96.854(6)
_cell_angle_gamma                97.319(5)
_cell_volume                     436.57(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2977
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.2520
_cell_measurement_theta_min      2.6810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    4.911
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             568.0
_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  0.0382
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4604
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_min         2.709
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00 110.00   0.50   44.83    --   20.00  54.00-180.00  234
  2  ω    -74.00  56.00   0.50   44.83    --   20.00  54.00 -90.00  260
  3  ω     64.00 105.00   0.50   44.83    --   20.00  54.00 -90.00   82
  4  ω    -64.00 -38.00   0.50   44.83    --   20.00  54.00  60.00   52
  5  ω     -4.00  31.00   0.50   44.83    --   20.00  54.00  60.00   70
  6  ω    -74.00 -18.00   0.50   44.83    --   20.00  54.00   0.00  112
  7  ω     49.00  96.00   0.50   44.83    --   20.00  54.00   0.00   94
  8  ω    -66.00  55.00   0.50   44.83    --   20.00  54.00 150.00  242
  9  ω    -60.00 -34.00   0.50   44.83    --   20.00  54.00  90.00   52
 10  ω     81.00 106.00   0.50   44.83    --   20.00  54.00  90.00   50
 11  ω    -74.00 -47.00   0.50   44.83    --   20.00  54.00-120.00   54
 12  ω     28.00  53.00   0.50   44.83    --   20.00  54.00 120.00   50
 13  ω     81.00 106.00   0.50   44.83    --   20.00  54.00 120.00   50
 14  ω    -48.00 -23.00   0.50   44.83    --   20.00  54.00-180.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0433173000
_diffrn_orient_matrix_UB_12      0.0869348000
_diffrn_orient_matrix_UB_13      -0.0026360000
_diffrn_orient_matrix_UB_21      0.0785303000
_diffrn_orient_matrix_UB_22      -0.0182428000
_diffrn_orient_matrix_UB_23      0.0484408000
_diffrn_orient_matrix_UB_31      0.0299057000
_diffrn_orient_matrix_UB_32      -0.0332645000
_diffrn_orient_matrix_UB_33      -0.0808993000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1558
_reflns_number_total             1792
_reflns_odcompleteness_completeness 99.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         6.646
_refine_diff_density_min         -2.456
_refine_diff_density_rms         0.569
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.102
_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)+(0.0917P)²+27.2609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1744
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: H9(0.5)
3.a Tetrahedral OH refined with riding coordinates:
 O9(H9)
;
_atom_sites_solution_hydrogens   geom
_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
Rb1 Rb 0.8371(2) 0.8238(2) 0.3435(2) 0.0216(4) Uani 1 1 d . . . . .
Ga1 Ga 0.500000 0.500000 1.000000 0.0111(5) Uani 1 2 d S T P . .
I1 I 0.33679(13) 0.70796(14) 0.64399(13) 0.0120(3) Uani 1 1 d . . . . .
I2 I 0.69207(13) 0.14776(14) 0.83098(13) 0.0117(3) Uani 1 1 d . . . . .
I3 I 0.86675(14) 0.66027(14) 0.81254(14) 0.0142(3) Uani 1 1 d . . . . .
O1 O 0.3290(15) 0.5676(16) 0.8157(16) 0.016(2) Uani 1 1 d . . . . .
O2 O 0.3879(18) 0.9216(17) 0.7938(16) 0.020(3) Uani 1 1 d . . . . .
O3 O 0.0964(16) 0.6875(19) 0.5891(19) 0.024(3) Uani 1 1 d . . . . .
O4 O 0.5438(17) 0.3159(17) 0.8139(16) 0.018(3) Uani 1 1 d . . . . .
O5 O 0.6901(17) 0.0767(16) 0.5967(17) 0.019(3) Uiso 1 1 d . . . . .
O6 O 0.9008(17) 0.2994(18) 0.886(2) 0.025(3) Uani 1 1 d . . . . .
O7 O 0.7019(16) 0.6723(18) 0.9665(16) 0.019(3) Uani 1 1 d . . . . .
O8 O 0.7155(17) 0.6328(17) 0.6117(17) 0.020(3) Uiso 1 1 d . . . . .
O9 O 0.9271(19) 0.9087(17) 0.8418(18) 0.025(3) Uani 1 1 d . . . . .
H9 H 0.970820 0.948527 0.945321 0.037 Uiso 0.5 1 calc R . . . .


_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
Rb1 Rb1 3.753(4) 2_776 ?
Rb1 Ga1 3.8001(18) 1_554 ?
Rb1 O1 3.097(12) 2_666 ?
Rb1 O2 2.992(13) 2_676 ?
Rb1 O3 2.974(13) 1_655 ?
Rb1 O4 3.007(13) 2_666 ?
Rb1 O5 2.948(13) 1_565 ?
Rb1 O5 3.555(13) 2_766 ?
Rb1 O6 2.967(14) 2_766 ?
Rb1 O7 2.956(12) 1_554 ?
Rb1 O8 2.887(13) . ?
Rb1 O9 3.174(14) 2_776 ?
Ga1 O1 1.988(11) 2_667 ?
Ga1 O1 1.988(11) . ?
Ga1 O4 1.936(11) 2_667 ?
Ga1 O4 1.936(11) . ?
Ga1 O7 1.968(13) 2_667 ?
Ga1 O7 1.968(13) . ?
I1 O1 1.832(12) . ?
I1 O2 1.814(13) . ?
I1 O3 1.816(12) . ?
I2 O4 1.830(12) . ?
I2 O5 1.796(13) . ?
I2 O6 1.812(13) . ?
I3 O7 1.830(12) . ?
I3 O8 1.782(13) . ?
I3 O9 1.871(13) . ?

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
Rb1 Rb1 Ga1 174.65(8) 2_776 1_554 ?
O1 Rb1 Rb1 153.7(2) 2_666 2_776 ?
O1 Rb1 Ga1 31.4(2) 2_666 1_554 ?
O1 Rb1 O5 116.8(3) 2_666 2_766 ?
O1 Rb1 O9 126.9(3) 2_666 2_776 ?
O2 Rb1 Rb1 95.5(3) 2_676 2_776 ?
O2 Rb1 Ga1 79.8(2) 2_676 1_554 ?
O2 Rb1 O1 110.5(3) 2_676 2_666 ?
O2 Rb1 O4 61.7(3) 2_676 2_666 ?
O2 Rb1 O5 120.6(3) 2_676 2_766 ?
O2 Rb1 O9 70.8(3) 2_676 2_776 ?
O3 Rb1 Rb1 64.7(3) 1_655 2_776 ?
O3 Rb1 Ga1 120.4(3) 1_655 1_554 ?
O3 Rb1 O1 89.0(4) 1_655 2_666 ?
O3 Rb1 O2 158.5(4) 1_655 2_676 ?
O3 Rb1 O4 132.1(4) 1_655 2_666 ?
O3 Rb1 O5 52.4(3) 1_655 2_766 ?
O3 Rb1 O9 105.1(4) 1_655 2_776 ?
O4 Rb1 Rb1 148.2(2) 2_666 2_776 ?
O4 Rb1 Ga1 30.3(2) 2_666 1_554 ?
O4 Rb1 O1 52.2(3) 2_666 2_666 ?
O4 Rb1 O5 162.8(3) 2_666 2_766 ?
O4 Rb1 O9 120.1(4) 2_666 2_776 ?
O5 Rb1 Rb1 47.5(2) 2_766 2_776 ?
O5 Rb1 Rb1 62.7(3) 1_565 2_776 ?
O5 Rb1 Ga1 116.3(3) 1_565 1_554 ?
O5 Rb1 Ga1 133.2(2) 2_766 1_554 ?
O5 Rb1 O1 126.7(3) 1_565 2_666 ?
O5 Rb1 O2 60.5(3) 1_565 2_676 ?
O5 Rb1 O3 101.0(4) 1_565 1_655 ?
O5 Rb1 O4 86.0(3) 1_565 2_666 ?
O5 Rb1 O5 110.2(3) 1_565 2_766 ?
O5 Rb1 O6 156.3(4) 1_565 2_766 ?
O5 Rb1 O9 101.0(3) 1_565 2_776 ?
O6 Rb1 Rb1 95.8(3) 2_766 2_776 ?
O6 Rb1 Ga1 84.1(3) 2_766 1_554 ?
O6 Rb1 O1 77.0(3) 2_766 2_666 ?
O6 Rb1 O2 115.7(4) 2_766 2_676 ?
O6 Rb1 O3 76.4(4) 2_766 1_655 ?
O6 Rb1 O4 113.6(3) 2_766 2_666 ?
O6 Rb1 O5 49.3(3) 2_766 2_766 ?
O6 Rb1 O9 58.2(4) 2_766 2_776 ?
O7 Rb1 Rb1 145.4(3) 1_554 2_776 ?
O7 Rb1 Ga1 30.8(2) 1_554 1_554 ?
O7 Rb1 O1 52.6(3) 1_554 2_666 ?
O7 Rb1 O2 73.2(3) 1_554 2_676 ?
O7 Rb1 O3 127.7(4) 1_554 1_655 ?
O7 Rb1 O4 53.3(3) 1_554 2_666 ?
O7 Rb1 O5 109.9(3) 1_554 2_766 ?
O7 Rb1 O5 129.5(4) 1_554 1_565 ?
O7 Rb1 O6 62.7(4) 1_554 2_766 ?
O7 Rb1 O9 80.4(3) 1_554 2_776 ?
O8 Rb1 Rb1 96.2(3) . 2_776 ?
O8 Rb1 Ga1 88.3(3) . 1_554 ?
O8 Rb1 O1 68.2(3) . 2_666 ?
O8 Rb1 O2 118.3(4) . 2_676 ?
O8 Rb1 O3 59.7(4) . 1_655 ?
O8 Rb1 O4 78.3(4) . 2_666 ?
O8 Rb1 O5 72.5(3) . 1_565 ?
O8 Rb1 O5 111.4(3) . 2_766 ?
O8 Rb1 O6 122.9(4) . 2_766 ?
O8 Rb1 O7 118.1(4) . 1_554 ?
O8 Rb1 O9 160.5(4) . 2_776 ?
O9 Rb1 Rb1 64.9(3) 2_776 2_776 ?
O9 Rb1 Ga1 110.8(3) 2_776 1_554 ?
O9 Rb1 O5 52.7(3) 2_776 2_766 ?
Rb1 Ga1 Rb1 180.0 1_556 2_666 ?
O1 Ga1 Rb1 54.4(4) 2_667 1_556 ?
O1 Ga1 Rb1 54.4(4) . 2_666 ?
O1 Ga1 Rb1 125.6(4) 2_667 2_666 ?
O1 Ga1 Rb1 125.6(4) . 1_556 ?
O1 Ga1 O1 180.0(6) . 2_667 ?
O4 Ga1 Rb1 51.6(4) 2_667 1_556 ?
O4 Ga1 Rb1 51.6(4) . 2_666 ?
O4 Ga1 Rb1 128.4(4) . 1_556 ?
O4 Ga1 Rb1 128.4(4) 2_667 2_666 ?
O4 Ga1 O1 93.6(5) . 2_667 ?
O4 Ga1 O1 86.4(5) 2_667 2_667 ?
O4 Ga1 O1 86.4(5) . . ?
O4 Ga1 O1 93.6(5) 2_667 . ?
O4 Ga1 O4 180.0 2_667 . ?
O4 Ga1 O7 86.4(5) . 2_667 ?
O4 Ga1 O7 86.4(5) 2_667 . ?
O4 Ga1 O7 93.6(5) 2_667 2_667 ?
O4 Ga1 O7 93.6(5) . . ?
O7 Ga1 Rb1 129.8(4) 2_667 1_556 ?
O7 Ga1 Rb1 50.2(4) . 1_556 ?
O7 Ga1 Rb1 129.8(4) . 2_666 ?
O7 Ga1 Rb1 50.2(4) 2_667 2_666 ?
O7 Ga1 O1 85.4(5) . 2_667 ?
O7 Ga1 O1 94.6(5) 2_667 2_667 ?
O7 Ga1 O1 85.4(5) 2_667 . ?
O7 Ga1 O1 94.6(5) . . ?
O7 Ga1 O7 180.0 2_667 . ?
Rb1 I1 Rb1 141.54(5) 2_676 2_666 ?
O1 I1 Rb1 44.0(4) . 2_666 ?
O1 I1 Rb1 126.5(4) . 2_676 ?
O2 I1 Rb1 45.4(4) . 2_676 ?
O2 I1 Rb1 139.3(4) . 2_666 ?
O2 I1 O1 96.8(5) . . ?
O3 I1 Rb1 66.7(4) . 2_676 ?
O3 I1 Rb1 76.6(4) . 2_666 ?
O3 I1 O1 94.9(5) . . ?
O3 I1 O2 101.5(6) . . ?
Rb1 I2 Rb1 140.08(5) 2_766 2_666 ?
O4 I2 Rb1 123.5(4) . 2_766 ?
O4 I2 Rb1 40.6(4) . 2_666 ?
O5 I2 Rb1 63.3(4) . 2_766 ?
O5 I2 Rb1 81.1(4) . 2_666 ?
O5 I2 O4 97.2(5) . . ?
O5 I2 O6 100.4(6) . . ?
O6 I2 Rb1 44.3(4) . 2_766 ?
O6 I2 Rb1 137.2(4) . 2_666 ?
O6 I2 O4 97.6(6) . . ?
Rb1 I3 Rb1 142.93(6) . 1_556 ?
O7 I3 Rb1 126.7(4) . . ?
O7 I3 Rb1 39.8(4) . 1_556 ?
O7 I3 O9 93.9(6) . . ?
O8 I3 Rb1 40.7(4) . . ?
O8 I3 Rb1 134.7(4) . 1_556 ?
O8 I3 O7 97.4(6) . . ?
O8 I3 O9 96.9(6) . . ?
O9 I3 Rb1 68.9(4) . . ?
O9 I3 Rb1 77.4(4) . 1_556 ?
Ga1 O1 Rb1 94.2(4) . 2_666 ?
I1 O1 Rb1 111.7(5) . 2_666 ?
I1 O1 Ga1 137.4(6) . . ?
I1 O2 Rb1 109.0(5) . 2_676 ?
I1 O3 Rb1 137.6(6) . 1_455 ?
Ga1 O4 Rb1 98.2(5) . 2_666 ?
I2 O4 Rb1 116.1(6) . 2_666 ?
I2 O4 Ga1 128.2(7) . . ?
Rb1 O5 Rb1 69.8(3) 1_545 2_766 ?
I2 O5 Rb1 89.9(5) . 2_766 ?
I2 O5 Rb1 141.4(6) . 1_545 ?
I2 O6 Rb1 110.4(6) . 2_766 ?
Ga1 O7 Rb1 99.1(5) . 1_556 ?
I3 O7 Rb1 116.9(5) . 1_556 ?
I3 O7 Ga1 132.5(7) . . ?
I3 O8 Rb1 115.6(6) . . ?
I3 O9 Rb1 135.6(6) . 2_776 ?

_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 1.606
_oxdiff_exptl_absorpt_empirical_full_min 0.735
####################################################################### 
# 
# 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_Rb2Al(IO3)4(H0.5IO3)2
_database_code_depnum_ccdc_archive 'CCDC 1975453'
loop_
_audit_author_name
_audit_author_address
'Jianhan Zhang'
;Sanming Univeristy
China
;
_audit_update_record             
;
2020-01-05 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-12-29
_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         'Al H I6 O18 Rb2'
_chemical_formula_sum            'Al H I6 O18 Rb2'
_chemical_formula_weight         1248.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         RbAlIO
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6096(3)
_cell_length_b                   7.6494(3)
_cell_length_c                   7.6650(3)
_cell_angle_alpha                99.143(3)
_cell_angle_beta                 96.684(3)
_cell_angle_gamma                97.015(3)
_cell_volume                     432.99(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3887
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4230
_cell_measurement_theta_min      2.6810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.489
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    4.787
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             550
_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  0.0185
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4943
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.718
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     74.00 105.00   0.50    4.63    --   20.00  54.00 120.00   62
  2  ω    -73.00  -3.00   0.50    4.63    --   20.00  54.00 -30.00  140
  3  ω      2.00 110.00   0.50    4.63    --   20.00  54.00 -30.00  216
  4  ω    -67.00 -41.00   0.50    4.63    --   20.00  54.00-150.00   52
  5  ω      6.00  54.00   0.50    4.63    --   20.00  54.00-150.00   96
  6  ω    -73.00 -44.00   0.50    4.63    --   20.00  54.00  60.00   58
  7  ω    -10.00  73.00   0.50    4.63    --   20.00  54.00  60.00  166
  8  ω    -73.00 -19.00   0.50    4.63    --   20.00  54.00-180.00  108
  9  ω      6.00 104.00   0.50    4.63    --   20.00  54.00-180.00  196
 10  ω    -63.00  -2.00   0.50    4.63    --   20.00  54.00-120.00  122
 11  ω     28.00  53.00   0.50    4.63    --   20.00  54.00-120.00   50
 12  ω     56.00  82.00   0.50    4.63    --   20.00  54.00-120.00   52
 13  ω    -60.00 -32.00   0.50    4.63    --   20.00  54.00  90.00   56
 14  ω     19.00  45.00   0.50    4.63    --   20.00  54.00  90.00   52
 15  ω    -24.00  57.00   0.50    4.63    --   20.00  54.00 120.00  162
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0453578000
_diffrn_orient_matrix_UB_12      0.0642355000
_diffrn_orient_matrix_UB_13      0.0467243000
_diffrn_orient_matrix_UB_21      -0.0672197000
_diffrn_orient_matrix_UB_22      -0.0692519000
_diffrn_orient_matrix_UB_23      0.0097383000
_diffrn_orient_matrix_UB_31      0.0491602000
_diffrn_orient_matrix_UB_32      -0.0091730000
_diffrn_orient_matrix_UB_33      0.0817258000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1659
_reflns_number_total             1759
_reflns_odcompleteness_completeness 99.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.533
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1759
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.775
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0137P)²+3.5379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0523
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O9-H9
 0.85 with sigma of 0.01
 I3-H9
 2.226636 with sigma of 0.02
 Rb1-H9
 3.529514 with sigma of 0.02
3. Others
 Fixed Sof: H9(0.5)
4.a Tetrahedral OH refined with riding coordinates:
 O9(H9)
;
_atom_sites_solution_hydrogens   geom
_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
Rb1 Rb 0.83590(8) 0.82257(8) -0.15525(8) 0.01742(14) Uani 1 1 d D . . . .
Al1 Al 0.500000 0.500000 0.500000 0.0069(4) Uani 1 2 d S T P . .
I1 I 0.33932(4) 0.70828(4) 0.14762(4) 0.00789(9) Uani 1 1 d . . . . .
I2 I 0.30879(4) 0.84902(4) 0.66814(4) 0.00765(9) Uani 1 1 d . . . . .
I3 I 0.86410(5) 0.65873(5) 0.31533(5) 0.00994(10) Uani 1 1 d D . . . .
O1 O 0.3379(5) 0.5725(6) 0.3250(5) 0.0143(8) Uani 1 1 d . . . . .
O2 O 0.1008(5) 0.6890(6) 0.0990(6) 0.0176(9) Uani 1 1 d . . . . .
O3 O 0.3892(6) 0.9231(6) 0.2926(6) 0.0180(9) Uani 1 1 d . . . . .
O4 O 0.4537(5) 0.6764(5) 0.6855(5) 0.0125(8) Uani 1 1 d . . . . .
O5 O 0.3100(6) 0.9178(5) 0.9028(5) 0.0157(9) Uani 1 1 d . . . . .
O6 O 0.0968(5) 0.6980(6) 0.6169(6) 0.0191(9) Uani 1 1 d . . . . .
O7 O 0.6978(5) 0.6682(5) 0.4686(5) 0.0131(8) Uani 1 1 d . . . . .
O8 O 0.7123(5) 0.6327(6) 0.1123(5) 0.0182(9) Uani 1 1 d . . . . .
O9 O 0.9207(6) 0.9059(5) 0.3436(6) 0.0165(9) Uani 1 1 d D . . . .
H9 H 0.969505 0.945562 0.445783 0.025 Uiso 0.5 1 calc DR . . . .


_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
Rb1 Rb1 3.7653(12) 2_775 ?
Rb1 Al1 3.7973(6) 1_554 ?
Rb1 O1 3.154(4) 2_665 ?
Rb1 O2 3.021(4) 1_655 ?
Rb1 O3 2.979(4) 2_675 ?
Rb1 O4 3.024(4) 1_554 ?
Rb1 O5 2.956(4) 2_676 ?
Rb1 O5 3.553(4) 1_654 ?
Rb1 O6 2.940(4) 1_654 ?
Rb1 O7 2.953(4) 1_554 ?
Rb1 O8 2.875(4) . ?
Rb1 O9 3.236(4) 2_775 ?
Al1 O1 1.910(4) 2_666 ?
Al1 O1 1.910(4) . ?
Al1 O4 1.895(4) 2_666 ?
Al1 O4 1.895(4) . ?
Al1 O7 1.921(4) . ?
Al1 O7 1.921(4) 2_666 ?
I1 O1 1.838(4) . ?
I1 O2 1.793(4) . ?
I1 O3 1.802(4) . ?
I2 O4 1.832(4) . ?
I2 O5 1.791(4) . ?
I2 O6 1.829(4) . ?
I3 O7 1.824(4) . ?
I3 O8 1.795(4) . ?
I3 O9 1.859(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
Rb1 Rb1 Al1 174.07(3) 2_775 1_554 ?
O1 Rb1 Rb1 155.34(8) 2_665 2_775 ?
O1 Rb1 Al1 30.12(7) 2_665 1_554 ?
O1 Rb1 O5 117.19(10) 2_665 1_654 ?
O1 Rb1 O9 126.26(10) 2_665 2_775 ?
O2 Rb1 Rb1 64.13(9) 1_655 2_775 ?
O2 Rb1 Al1 121.28(9) 1_655 1_554 ?
O2 Rb1 O1 91.22(11) 1_655 2_665 ?
O2 Rb1 O4 131.82(11) 1_655 1_554 ?
O2 Rb1 O5 52.12(10) 1_655 1_654 ?
O2 Rb1 O9 104.47(11) 1_655 2_775 ?
O3 Rb1 Rb1 95.27(8) 2_675 2_775 ?
O3 Rb1 Al1 79.73(8) 2_675 1_554 ?
O3 Rb1 O1 109.18(11) 2_675 2_665 ?
O3 Rb1 O2 157.66(12) 2_675 1_655 ?
O3 Rb1 O4 62.64(11) 2_675 1_554 ?
O3 Rb1 O5 120.82(11) 2_675 1_654 ?
O3 Rb1 O9 71.14(11) 2_675 2_775 ?
O4 Rb1 Rb1 149.29(8) 1_554 2_775 ?
O4 Rb1 Al1 29.57(7) 1_554 1_554 ?
O4 Rb1 O1 50.14(10) 1_554 2_665 ?
O4 Rb1 O5 161.94(10) 1_554 1_654 ?
O4 Rb1 O9 120.98(11) 1_554 2_775 ?
O5 Rb1 Rb1 47.54(6) 1_654 2_775 ?
O5 Rb1 Rb1 62.47(9) 2_676 2_775 ?
O5 Rb1 Al1 116.82(9) 2_676 1_554 ?
O5 Rb1 Al1 132.74(6) 1_654 1_554 ?
O5 Rb1 O1 127.47(11) 2_676 2_665 ?
O5 Rb1 O2 100.50(12) 2_676 1_655 ?
O5 Rb1 O3 60.08(11) 2_676 2_675 ?
O5 Rb1 O4 87.27(11) 2_676 1_554 ?
O5 Rb1 O5 110.01(9) 2_676 1_654 ?
O5 Rb1 O9 100.11(11) 2_676 2_775 ?
O6 Rb1 Rb1 95.60(8) 1_654 2_775 ?
O6 Rb1 Al1 83.84(8) 1_654 1_554 ?
O6 Rb1 O1 76.90(11) 1_654 2_665 ?
O6 Rb1 O2 76.82(12) 1_654 1_655 ?
O6 Rb1 O3 115.81(12) 1_654 2_675 ?
O6 Rb1 O4 112.83(11) 1_654 1_554 ?
O6 Rb1 O5 155.63(12) 1_654 2_676 ?
O6 Rb1 O5 49.13(10) 1_654 1_654 ?
O6 Rb1 O7 63.11(11) 1_654 1_554 ?
O6 Rb1 O9 58.28(11) 1_654 2_775 ?
O7 Rb1 Rb1 145.50(8) 1_554 2_775 ?
O7 Rb1 Al1 29.85(7) 1_554 1_554 ?
O7 Rb1 O1 50.70(11) 1_554 2_665 ?
O7 Rb1 O2 128.54(12) 1_554 1_655 ?
O7 Rb1 O3 73.28(11) 1_554 2_675 ?
O7 Rb1 O4 52.26(10) 1_554 1_554 ?
O7 Rb1 O5 110.29(10) 1_554 1_654 ?
O7 Rb1 O5 129.27(11) 1_554 2_676 ?
O7 Rb1 O9 81.43(11) 1_554 2_775 ?
O8 Rb1 Rb1 97.04(9) . 2_775 ?
O8 Rb1 Al1 88.18(8) . 1_554 ?
O8 Rb1 O1 69.05(11) . 2_665 ?
O8 Rb1 O2 60.01(11) . 1_655 ?
O8 Rb1 O3 118.13(12) . 2_675 ?
O8 Rb1 O4 77.67(11) . 1_554 ?
O8 Rb1 O5 73.35(12) . 2_676 ?
O8 Rb1 O5 111.61(11) . 1_654 ?
O8 Rb1 O6 122.82(13) . 1_654 ?
O8 Rb1 O7 117.17(11) . 1_554 ?
O8 Rb1 O9 160.46(11) . 2_775 ?
O9 Rb1 Rb1 64.08(8) 2_775 2_775 ?
O9 Rb1 Al1 110.94(8) 2_775 1_554 ?
O9 Rb1 O5 52.47(10) 2_775 1_654 ?
Rb1 Al1 Rb1 180.0 1_556 2_665 ?
O1 Al1 Rb1 55.96(13) . 2_665 ?
O1 Al1 Rb1 55.96(13) 2_666 1_556 ?
O1 Al1 Rb1 124.04(13) . 1_556 ?
O1 Al1 Rb1 124.04(13) 2_666 2_665 ?
O1 Al1 O1 180.00(18) . 2_666 ?
O1 Al1 O7 86.36(17) . 2_666 ?
O1 Al1 O7 93.64(17) 2_666 2_666 ?
O1 Al1 O7 93.64(17) . . ?
O1 Al1 O7 86.36(17) 2_666 . ?
O4 Al1 Rb1 128.02(12) . 2_665 ?
O4 Al1 Rb1 51.98(12) 2_666 2_665 ?
O4 Al1 Rb1 51.98(12) . 1_556 ?
O4 Al1 Rb1 128.02(12) 2_666 1_556 ?
O4 Al1 O1 87.06(17) 2_666 . ?
O4 Al1 O1 92.94(17) . . ?
O4 Al1 O1 92.94(17) 2_666 2_666 ?
O4 Al1 O1 87.06(17) . 2_666 ?
O4 Al1 O4 180.0 2_666 . ?
O4 Al1 O7 87.29(17) 2_666 2_666 ?
O4 Al1 O7 92.71(17) . 2_666 ?
O4 Al1 O7 87.29(17) . . ?
O4 Al1 O7 92.71(17) 2_666 . ?
O7 Al1 Rb1 130.06(12) . 2_665 ?
O7 Al1 Rb1 130.06(12) 2_666 1_556 ?
O7 Al1 Rb1 49.94(12) . 1_556 ?
O7 Al1 Rb1 49.94(12) 2_666 2_665 ?
O7 Al1 O7 180.0 . 2_666 ?
Rb1 I1 Rb1 141.568(18) 2_675 2_665 ?
O1 I1 Rb1 46.36(13) . 2_665 ?
O1 I1 Rb1 126.60(13) . 2_675 ?
O2 I1 Rb1 66.78(14) . 2_675 ?
O2 I1 Rb1 76.02(14) . 2_665 ?
O2 I1 O1 95.34(18) . . ?
O2 I1 O3 100.7(2) . . ?
O3 I1 Rb1 141.06(14) . 2_665 ?
O3 I1 Rb1 44.83(14) . 2_675 ?
O3 I1 O1 96.59(19) . . ?
Rb1 I2 Rb1 139.748(18) 1_456 1_556 ?
O4 I2 Rb1 122.34(13) . 1_456 ?
O4 I2 Rb1 42.15(12) . 1_556 ?
O5 I2 Rb1 63.13(14) . 1_456 ?
O5 I2 Rb1 80.55(14) . 1_556 ?
O5 I2 O4 96.63(18) . . ?
O5 I2 O6 99.2(2) . . ?
O6 I2 Rb1 43.49(13) . 1_456 ?
O6 I2 Rb1 137.64(14) . 1_556 ?
O6 I2 O4 96.73(18) . . ?
Rb1 I3 Rb1 142.913(18) . 1_556 ?
O7 I3 Rb1 126.89(13) . . ?
O7 I3 Rb1 40.54(13) . 1_556 ?
O7 I3 O9 94.17(18) . . ?
O8 I3 Rb1 40.47(13) . . ?
O8 I3 Rb1 135.08(13) . 1_556 ?
O8 I3 O7 97.32(18) . . ?
O8 I3 O9 96.08(19) . . ?
O9 I3 Rb1 68.64(13) . . ?
O9 I3 Rb1 77.23(13) . 1_556 ?
Al1 O1 Rb1 93.92(15) . 2_665 ?
I1 O1 Rb1 108.70(17) . 2_665 ?
I1 O1 Al1 140.0(2) . . ?
I1 O2 Rb1 136.67(19) . 1_455 ?
I1 O3 Rb1 109.92(18) . 2_675 ?
Al1 O4 Rb1 98.45(14) . 1_556 ?
I2 O4 Rb1 113.87(17) . 1_556 ?
I2 O4 Al1 127.8(2) . . ?
Rb1 O5 Rb1 69.99(9) 2_676 1_456 ?
I2 O5 Rb1 90.15(15) . 1_456 ?
I2 O5 Rb1 140.5(2) . 2_676 ?
I2 O6 Rb1 111.16(18) . 1_456 ?
Al1 O7 Rb1 100.21(15) . 1_556 ?
I3 O7 Rb1 115.78(17) . 1_556 ?
I3 O7 Al1 133.0(2) . . ?
I3 O8 Rb1 115.63(18) . . ?
I3 O9 Rb1 135.12(19) . 2_775 ?

_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 1.394
_oxdiff_exptl_absorpt_empirical_full_min 0.709
####################################################################### 
# 
# 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_K2Ga(IO3)4(H0.5IO3)2
_database_code_depnum_ccdc_archive 'CCDC 1975454'
loop_
_audit_author_name
_audit_author_address
'Jianhan Zhang'
;Sanming Univeristy
China
;
_audit_update_record             
;
2020-01-05 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-12-30
_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         'Ga H I6 K2 O18'
_chemical_formula_sum            'Ga H I6 K2 O18'
_chemical_formula_weight         1198.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         RbGaIO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5447(2)
_cell_length_b                   7.5684(2)
_cell_length_c                   7.5962(2)
_cell_angle_alpha                99.565(2)
_cell_angle_beta                 96.840(2)
_cell_angle_gamma                96.488(2)
_cell_volume                     420.75(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4678
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4650
_cell_measurement_theta_min      2.7260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    4.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532.0
_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  0.0182
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5899
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.744
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  87.00   0.50   11.82    --   20.00  54.00 -83.04  162
  2  ω    -67.00   1.00   0.50   11.82    --   20.00  54.00-120.00  136
  3  ω     66.00 110.00   0.50   11.82    --   20.00  54.00-120.00   88
  4  ω    -39.00 -14.00   0.50   11.82    --   20.00  54.00 151.54   50
  5  ω     26.00  52.00   0.50   11.82    --   20.00  54.00 151.54   52
  6  ω    -73.00 -40.00   0.50   11.82    --   20.00  54.00  30.00   66
  7  ω    -24.00 109.00   0.50   11.82    --   20.00  54.00  30.00  266
  8  ω    -73.00 -29.00   0.50   11.82    --   20.00  54.00 -30.00   88
  9  ω      6.00  32.00   0.50   11.82    --   20.00  54.00 -30.00   52
 10  ω    -60.00  -2.00   0.50   11.82    --   20.00  54.00  60.00  116
 11  ω     10.00  42.00   0.50   11.82    --   20.00  54.00  60.00   64
 12  ω     52.00  77.00   0.50   11.82    --   20.00  54.00  60.00   50
 13  ω    -74.00  77.00   0.50   11.82    --   20.00  54.00-180.00  302
 14  ω    -68.00  -6.00   0.50   11.82    --   20.00  54.00  90.00  124
 15  ω      2.00  98.00   0.50   11.82    --   20.00  54.00  90.00  192
 16  ω     74.00 100.00   0.50   11.82    --   20.00  54.00-150.00   52
 17  ω    -52.00 -27.00   0.50   11.82    --   20.00  54.00 -83.04   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0156524000
_diffrn_orient_matrix_UB_12      -0.0577615000
_diffrn_orient_matrix_UB_13      0.0627329000
_diffrn_orient_matrix_UB_21      -0.0894238000
_diffrn_orient_matrix_UB_22      0.0208231000
_diffrn_orient_matrix_UB_23      -0.0012549000
_diffrn_orient_matrix_UB_31      -0.0298680000
_diffrn_orient_matrix_UB_32      -0.0737010000
_diffrn_orient_matrix_UB_33      -0.0721854000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1626
_reflns_number_total             1714
_reflns_odcompleteness_completeness 99.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.0088(3)
_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   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1714
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0194
_refine_ls_restrained_S_all      1.982
_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)+(0.0078P)²+2.0741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0412
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O9-H9
 0.85 with sigma of 0.01
 I3-H9
 2.225769 with sigma of 0.02
 K1-H9
 3.437534 with sigma of 0.02
3. Others
 Fixed Sof: H9(0.5)
4.a Tetrahedral OH refined with riding coordinates:
 O9(H9)
;
_atom_sites_solution_hydrogens   geom
_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
K1 K 0.17096(16) 1.15992(16) 0.18469(16) 0.0209(2) Uani 1 1 d D . . . .
Ga1 Ga 0.500000 0.500000 0.500000 0.00945(16) Uani 1 2 d S T P . .
I1 I 0.66452(4) 0.85879(4) 0.28766(4) 0.00960(9) Uani 1 1 d . . . . .
I2 I 0.69369(4) 0.32766(4) 0.14521(4) 0.00931(9) Uani 1 1 d . . . . .
I3 I 0.13056(4) 0.68949(4) 0.33900(4) 0.01096(9) Uani 1 1 d D . . . .
O1 O 0.6745(4) 0.6821(5) 0.4259(5) 0.0155(7) Uani 1 1 d . . . . .
O2 O 0.9052(4) 0.9150(5) 0.3093(5) 0.0165(8) Uani 1 1 d . . . . .
O3 O 0.6162(5) 0.7079(5) 0.0720(5) 0.0174(8) Uani 1 1 d . . . . .
O4 O 0.5474(5) 0.3022(5) 0.3195(5) 0.0158(7) Uani 1 1 d . . . . .
O5 O 0.9054(5) 0.3776(5) 0.2964(5) 0.0173(8) Uani 1 1 d . . . . .
O6 O 0.6930(5) 0.0905(5) 0.0675(5) 0.0172(8) Uani 1 1 d . . . . .
O7 O 0.2972(4) 0.5316(5) 0.3223(5) 0.0149(7) Uani 1 1 d . . . . .
O8 O 0.2860(5) 0.8931(5) 0.3658(5) 0.0168(8) Uani 1 1 d . . . . .
O9 O 0.0690(5) 0.6596(5) 0.0905(4) 0.0165(8) Uani 1 1 d D . . . .
H9 H 0.026903 0.553896 0.049989 0.025 Uiso 0.5 1 calc DR . . . .


_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
K1 K1 3.872(2) 2_575 ?
K1 Ga1 3.6899(12) 1_565 ?
K1 I1 3.9201(12) 2_675 ?
K1 O1 3.038(4) 2_676 ?
K1 O2 2.923(4) 1_455 ?
K1 O3 2.901(4) 2_675 ?
K1 O4 2.919(4) 1_565 ?
K1 O5 2.852(4) 1_465 ?
K1 O6 2.832(4) 2_665 ?
K1 O7 2.845(4) 1_565 ?
K1 O8 2.785(4) . ?
K1 O9 3.181(4) 2_575 ?
Ga1 O1 1.994(3) 2_666 ?
Ga1 O1 1.994(3) . ?
Ga1 O4 1.950(3) . ?
Ga1 O4 1.950(3) 2_666 ?
Ga1 O7 1.979(3) . ?
Ga1 O7 1.979(3) 2_666 ?
I1 O1 1.835(3) . ?
I1 O2 1.799(3) . ?
I1 O3 1.806(3) . ?
I2 O4 1.842(3) . ?
I2 O5 1.815(3) . ?
I2 O6 1.793(3) . ?
I3 O7 1.831(3) . ?
I3 O8 1.795(3) . ?
I3 O9 1.859(3) . ?

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
K1 K1 I1 69.52(3) 2_575 2_675 ?
Ga1 K1 K1 173.51(5) 1_565 2_575 ?
Ga1 K1 I1 105.64(3) 1_565 2_675 ?
O1 K1 K1 153.09(8) 2_676 2_575 ?
O1 K1 Ga1 32.68(6) 2_676 1_565 ?
O1 K1 I1 136.53(7) 2_676 2_675 ?
O1 K1 O9 127.81(10) 2_676 2_575 ?
O2 K1 K1 63.51(8) 1_455 2_575 ?
O2 K1 Ga1 122.22(8) 1_455 1_565 ?
O2 K1 I1 130.71(8) 1_455 2_675 ?
O2 K1 O1 89.61(10) 1_455 2_676 ?
O2 K1 O9 103.09(10) 1_455 2_575 ?
O3 K1 K1 93.79(8) 2_675 2_575 ?
O3 K1 Ga1 80.87(7) 2_675 1_565 ?
O3 K1 I1 25.55(7) 2_675 2_675 ?
O3 K1 O1 113.03(10) 2_675 2_676 ?
O3 K1 O2 156.26(11) 2_675 1_455 ?
O3 K1 O4 63.57(10) 2_675 1_565 ?
O3 K1 O9 69.30(10) 2_675 2_575 ?
O4 K1 K1 147.53(9) 1_565 2_575 ?
O4 K1 Ga1 31.68(7) 1_565 1_565 ?
O4 K1 I1 83.36(7) 1_565 2_675 ?
O4 K1 O1 53.90(9) 1_565 2_676 ?
O4 K1 O2 132.92(11) 1_565 1_455 ?
O4 K1 O9 122.26(10) 1_565 2_575 ?
O5 K1 K1 92.94(8) 1_465 2_575 ?
O5 K1 Ga1 86.07(8) 1_465 1_565 ?
O5 K1 I1 122.50(8) 1_465 2_675 ?
O5 K1 O1 77.96(10) 1_465 2_676 ?
O5 K1 O2 75.05(10) 1_465 1_455 ?
O5 K1 O3 115.26(11) 1_465 2_675 ?
O5 K1 O4 117.21(10) 1_465 1_565 ?
O5 K1 O9 57.95(10) 1_465 2_575 ?
O6 K1 K1 62.02(8) 2_665 2_575 ?
O6 K1 Ga1 117.58(8) 2_665 1_565 ?
O6 K1 I1 42.02(7) 2_665 2_675 ?
O6 K1 O1 128.97(11) 2_665 2_676 ?
O6 K1 O2 100.01(11) 2_665 1_455 ?
O6 K1 O3 60.66(10) 2_665 2_675 ?
O6 K1 O4 85.95(11) 2_665 1_565 ?
O6 K1 O5 152.97(11) 2_665 1_465 ?
O6 K1 O7 129.88(11) 2_665 1_565 ?
O6 K1 O9 98.75(10) 2_665 2_575 ?
O7 K1 K1 142.57(9) 1_565 2_575 ?
O7 K1 Ga1 32.06(7) 1_565 1_565 ?
O7 K1 I1 97.17(8) 1_565 2_675 ?
O7 K1 O1 54.68(10) 1_565 2_676 ?
O7 K1 O2 129.36(11) 1_565 1_455 ?
O7 K1 O3 72.75(10) 1_565 2_675 ?
O7 K1 O4 55.94(10) 1_565 1_565 ?
O7 K1 O5 64.11(10) 1_565 1_465 ?
O7 K1 O9 80.05(10) 1_565 2_575 ?
O8 K1 K1 96.59(8) . 2_575 ?
O8 K1 Ga1 89.29(8) . 1_565 ?
O8 K1 I1 113.07(8) . 2_675 ?
O8 K1 O1 68.96(10) . 2_676 ?
O8 K1 O2 60.57(10) . 1_455 ?
O8 K1 O3 119.56(11) . 2_675 ?
O8 K1 O4 77.45(10) . 1_565 ?
O8 K1 O5 123.37(11) . 1_465 ?
O8 K1 O6 72.87(11) . 2_665 ?
O8 K1 O7 120.57(11) . 1_565 ?
O8 K1 O9 158.67(10) . 2_575 ?
O9 K1 K1 62.54(7) 2_575 2_575 ?
O9 K1 Ga1 111.78(7) 2_575 1_565 ?
O9 K1 I1 65.66(7) 2_575 2_675 ?
K1 Ga1 K1 180.0 1_545 2_676 ?
O1 Ga1 K1 55.36(11) 2_666 1_545 ?
O1 Ga1 K1 55.36(11) . 2_676 ?
O1 Ga1 K1 124.64(11) . 1_545 ?
O1 Ga1 K1 124.64(11) 2_666 2_676 ?
O1 Ga1 O1 180.0 2_666 . ?
O4 Ga1 K1 51.82(11) 2_666 2_676 ?
O4 Ga1 K1 128.18(11) . 2_676 ?
O4 Ga1 K1 51.82(11) . 1_545 ?
O4 Ga1 K1 128.18(11) 2_666 1_545 ?
O4 Ga1 O1 93.54(15) 2_666 2_666 ?
O4 Ga1 O1 86.46(15) 2_666 . ?
O4 Ga1 O1 93.54(15) . . ?
O4 Ga1 O1 86.46(15) . 2_666 ?
O4 Ga1 O4 180.0(2) . 2_666 ?
O4 Ga1 O7 86.96(15) 2_666 2_666 ?
O4 Ga1 O7 93.04(15) 2_666 . ?
O4 Ga1 O7 86.96(15) . . ?
O4 Ga1 O7 93.04(15) . 2_666 ?
O7 Ga1 K1 49.74(10) . 1_545 ?
O7 Ga1 K1 130.26(10) 2_666 1_545 ?
O7 Ga1 K1 49.74(10) 2_666 2_676 ?
O7 Ga1 K1 130.26(10) . 2_676 ?
O7 Ga1 O1 85.90(14) 2_666 . ?
O7 Ga1 O1 94.10(14) . . ?
O7 Ga1 O1 85.90(14) . 2_666 ?
O7 Ga1 O1 94.10(14) 2_666 2_666 ?
O7 Ga1 O7 180.0 . 2_666 ?
K1 I1 K1 143.30(3) 2_675 2_676 ?
O1 I1 K1 125.64(11) . 2_675 ?
O1 I1 K1 43.83(12) . 2_676 ?
O2 I1 K1 77.00(12) . 2_676 ?
O2 I1 K1 68.53(12) . 2_675 ?
O2 I1 O1 94.42(15) . . ?
O2 I1 O3 101.68(17) . . ?
O3 I1 K1 138.97(12) . 2_676 ?
O3 I1 K1 43.84(12) . 2_675 ?
O3 I1 O1 96.40(16) . . ?
K1 I2 K1 140.67(3) 1_645 1_545 ?
O4 I2 K1 120.18(11) . 1_645 ?
O4 I2 K1 40.42(11) . 1_545 ?
O5 I2 K1 41.50(11) . 1_645 ?
O5 I2 K1 136.25(12) . 1_545 ?
O5 I2 O4 96.55(16) . . ?
O6 I2 K1 82.03(12) . 1_545 ?
O6 I2 K1 64.65(12) . 1_645 ?
O6 I2 O4 96.16(16) . . ?
O6 I2 O5 99.70(16) . . ?
K1 I3 K1 143.83(3) . 1_545 ?
O7 I3 K1 38.44(11) . 1_545 ?
O7 I3 K1 125.48(11) . . ?
O7 I3 O9 93.52(16) . . ?
O8 I3 K1 39.67(11) . . ?
O8 I3 K1 133.44(11) . 1_545 ?
O8 I3 O7 96.88(16) . . ?
O8 I3 O9 96.91(16) . . ?
O9 I3 K1 78.65(11) . 1_545 ?
O9 I3 K1 69.64(11) . . ?
Ga1 O1 K1 91.95(12) . 2_676 ?
I1 O1 K1 111.44(15) . 2_676 ?
I1 O1 Ga1 136.94(19) . . ?
I1 O2 K1 139.15(17) . 1_655 ?
I1 O3 K1 110.61(15) . 2_675 ?
Ga1 O4 K1 96.50(13) . 1_545 ?
I2 O4 K1 115.43(16) . 1_545 ?
I2 O4 Ga1 124.83(19) . . ?
I2 O5 K1 113.56(16) . 1_645 ?
I2 O6 K1 142.86(18) . 2_665 ?
Ga1 O7 K1 98.20(13) . 1_545 ?
I3 O7 K1 117.97(15) . 1_545 ?
I3 O7 Ga1 130.70(19) . . ?
I3 O8 K1 116.04(16) . . ?
I3 O9 K1 137.07(16) . 2_575 ?

_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 1.180
_oxdiff_exptl_absorpt_empirical_full_min 0.849
