A study of composition effects on the bandgaps in a series of new alkali metal aluminum/gallium iodates.
Zhang, Jian-Han; Wu, Qi; Lai, Wen-Zhong; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2337–2344; doi:10.1039/d0dt00035c

data_7703349
_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  t~exp~   \w     \q     \k     \f   Frames
  1  \w      6.00  87.00   0.50   11.82    --   20.00  54.00 -83.04  162
  2  \w    -67.00   1.00   0.50   11.82    --   20.00  54.00-120.00  136
  3  \w     66.00 110.00   0.50   11.82    --   20.00  54.00-120.00   88
  4  \w    -39.00 -14.00   0.50   11.82    --   20.00  54.00 151.54   50
  5  \w     26.00  52.00   0.50   11.82    --   20.00  54.00 151.54   52
  6  \w    -73.00 -40.00   0.50   11.82    --   20.00  54.00  30.00   66
  7  \w    -24.00 109.00   0.50   11.82    --   20.00  54.00  30.00  266
  8  \w    -73.00 -29.00   0.50   11.82    --   20.00  54.00 -30.00   88
  9  \w      6.00  32.00   0.50   11.82    --   20.00  54.00 -30.00   52
 10  \w    -60.00  -2.00   0.50   11.82    --   20.00  54.00  60.00  116
 11  \w     10.00  42.00   0.50   11.82    --   20.00  54.00  60.00   64
 12  \w     52.00  77.00   0.50   11.82    --   20.00  54.00  60.00   50
 13  \w    -74.00  77.00   0.50   11.82    --   20.00  54.00-180.00  302
 14  \w    -68.00  -6.00   0.50   11.82    --   20.00  54.00  90.00  124
 15  \w      2.00  98.00   0.50   11.82    --   20.00  54.00  90.00  192
 16  \w     74.00 100.00   0.50   11.82    --   20.00  54.00-150.00   52
 17  \w    -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       '\w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0078P)^2^+2.0741P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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)
;
_shelx_res_checksum              49722
_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