#------------------------------------------------------------------------------
#$Date: 2020-03-05 02:15:37 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/33/7703349.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_7703349
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         'Ga H I6 K2 O18'
_chemical_formula_sum            'Ga H I6 K2 O18'
_chemical_formula_weight         1198.33
_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             2019-12-30
_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                99.565(2)
_cell_angle_beta                 96.840(2)
_cell_angle_gamma                96.488(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5447(2)
_cell_length_b                   7.5684(2)
_cell_length_c                   7.5962(2)
_cell_measurement_reflns_used    4678
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4650
_cell_measurement_theta_min      2.7260
_cell_volume                     420.75(2)
_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)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_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_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_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_crystal_density_diffrn    4.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532.0
_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_restrained_S_all      1.982
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0194
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1626
_reflns_number_total             1714
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00035c2.cif
_cod_data_source_block           K2Ga(IO3)4(H0.5IO3)2
_cod_depositor_comments
'Adding full bibliography for 7703346--7703349.cif.'
_cod_database_code               7703349
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         RbGaIO
_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.
;
_reflns_odcompleteness_completeness 99.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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)
;
_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
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 0.17096(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 . .
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'
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 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
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
