#------------------------------------------------------------------------------
#$Date: 2020-03-05 02:15:37 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/33/7703346.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7703346
loop_
_publ_author_name
'Zhang, Jian-Han'
'Wu, Qi'
'Lai, Wen-Zhong'
_publ_section_title
;
 A study of composition effects on the bandgaps in a series of new alkali
 metal aluminum/gallium iodates.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2337
_journal_page_last               2344
_journal_paper_doi               10.1039/d0dt00035c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'Al H I6 K2 O18'
_chemical_formula_sum            'Al H I6 K2 O18'
_chemical_formula_weight         1155.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-05 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                99.535(3)
_cell_angle_beta                 96.567(4)
_cell_angle_gamma                96.365(3)
_cell_formula_units_Z            1
_cell_length_a                   7.5110(3)
_cell_length_b                   7.5446(2)
_cell_length_c                   7.5819(4)
_cell_measurement_reflns_used    4485
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3960
_cell_measurement_theta_min      2.7270
_cell_volume                     417.22(3)
_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)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Rigaku XtaLab Mini II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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
_exptl_absorpt_coefficient_mu    11.815
_exptl_crystal_density_diffrn    4.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             514
_refine_diff_density_max         1.126
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.254
_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_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0262
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2253
_reflns_number_total             2368
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00035c2.cif
_cod_data_source_block           K2Al(IO3)4(H0.5IO3)2
_cod_depositor_comments
'Adding full bibliography for 7703346--7703349.cif.'
_cod_database_code               7703346
_shelx_shelxl_version_number     2017/1
_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.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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 . .
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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) . .
