#------------------------------------------------------------------------------
#$Date: 2020-03-05 02:15:37 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/33/7703348.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_7703348
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 O18 Rb2'
_chemical_formula_sum            'Al H I6 O18 Rb2'
_chemical_formula_weight         1248.33
_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             2019-12-29
_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                99.143(3)
_cell_angle_beta                 96.684(3)
_cell_angle_gamma                97.015(3)
_cell_formula_units_Z            1
_cell_length_a                   7.6096(3)
_cell_length_b                   7.6494(3)
_cell_length_c                   7.6650(3)
_cell_measurement_reflns_used    3887
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4230
_cell_measurement_theta_min      2.6810
_cell_volume                     432.99(3)
_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 0.990
_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_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_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_crystal_density_diffrn    4.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             550
_refine_diff_density_max         1.533
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.193
_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_restrained_S_all      1.775
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0229
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1659
_reflns_number_total             1759
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00035c2.cif
_cod_data_source_block           Rb2Al(IO3)4(H0.5IO3)2
_cod_depositor_comments
'Adding full bibliography for 7703346--7703349.cif.'
_cod_database_code               7703348
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         RbAlIO
_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 99.10
_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
 2.226636 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)
;
_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
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
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 . .
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'
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
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
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
