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_7703347
_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         HRb2GaI6O18
_chemical_formula_sum            'Ga H I6 O18 Rb2'
_chemical_formula_weight         1291.07
_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                99.120(6)
_cell_angle_beta                 96.854(6)
_cell_angle_gamma                97.319(5)
_cell_formula_units_Z            1
_cell_length_a                   7.6423(5)
_cell_length_b                   7.6595(4)
_cell_length_c                   7.6941(6)
_cell_measurement_reflns_used    2977
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.2520
_cell_measurement_theta_min      2.6810
_cell_volume                     436.57(5)
_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 0.988
_diffrn_measured_fraction_theta_max 0.987
_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     -7.00 110.00   0.50   44.83    --   20.00  54.00-180.00  234
  2  \w    -74.00  56.00   0.50   44.83    --   20.00  54.00 -90.00  260
  3  \w     64.00 105.00   0.50   44.83    --   20.00  54.00 -90.00   82
  4  \w    -64.00 -38.00   0.50   44.83    --   20.00  54.00  60.00   52
  5  \w     -4.00  31.00   0.50   44.83    --   20.00  54.00  60.00   70
  6  \w    -74.00 -18.00   0.50   44.83    --   20.00  54.00   0.00  112
  7  \w     49.00  96.00   0.50   44.83    --   20.00  54.00   0.00   94
  8  \w    -66.00  55.00   0.50   44.83    --   20.00  54.00 150.00  242
  9  \w    -60.00 -34.00   0.50   44.83    --   20.00  54.00  90.00   52
 10  \w     81.00 106.00   0.50   44.83    --   20.00  54.00  90.00   50
 11  \w    -74.00 -47.00   0.50   44.83    --   20.00  54.00-120.00   54
 12  \w     28.00  53.00   0.50   44.83    --   20.00  54.00 120.00   50
 13  \w     81.00 106.00   0.50   44.83    --   20.00  54.00 120.00   50
 14  \w    -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       '\w 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_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_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_crystal_density_diffrn    4.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             568.0
_refine_diff_density_max         6.646
_refine_diff_density_min         -2.456
_refine_diff_density_rms         0.569
_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_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0642
_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/[\s^2^(Fo^2^)+(0.0917P)^2^+27.2609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1558
_reflns_number_total             1792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00035c2.cif
_cod_data_source_block           Rb2Ga(IO3)4(H0.5IO3)2
_cod_depositor_comments
'Adding full bibliography for 7703346--7703349.cif.'
_cod_original_formula_sum        HRb2GaI6O18
_cod_database_code               7703347
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         KGaIO
_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. Others
 Fixed Sof: H9(0.5)
3.a Tetrahedral OH refined with riding coordinates:
 O9(H9)
;
_shelx_res_checksum              64181
_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