Dimensionality‒Band Gap‒Third-Harmonic Generation Property Relationship in Novel Main-Group Metal Iodates
Park, Geonju; Byun, Hye Ryung; Jang, Joon I.; Ok, Kang Min; Chemistry of Materials 32 (2020) 3621–3630; doi:10.1021/acs.chemmater.0c01054

data_4003533
_publ_section_title
;
 Dimensionality--Band Gap--Third-Harmonic Generation Property Relationship
 in Novel Main-Group Metal Iodates
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3621
_journal_page_last               3630
_journal_paper_doi               10.1021/acs.chemmater.0c01054
_journal_volume                  32
_journal_year                    2020
_chemical_formula_moiety         'Ga H I6 O18, 2(K)'
_chemical_formula_sum            'Ga H I6 K2 O18'
_chemical_formula_weight         1198.33
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   direct
_cell_angle_alpha                99.5460(10)
_cell_angle_beta                 96.8430(10)
_cell_angle_gamma                96.5100(10)
_cell_formula_units_Z            1
_cell_length_a                   7.5396(3)
_cell_length_b                   7.5656(3)
_cell_length_c                   7.5950(3)
_cell_measurement_reflns_used    9228
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.76
_cell_measurement_wavelength     0.71076
_cell_volume                     420.25(3)
_computing_cell_refinement       'SAINT V8.38A integration software'
_computing_data_collection       'Bruker APEX3 software'
_computing_data_reduction        'Bruker APEX3 software'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'PHOTON II CPAD detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.102089
_diffrn_orient_matrix_UB_12      -0.004952
_diffrn_orient_matrix_UB_13      0.073482
_diffrn_orient_matrix_UB_21      0.084804
_diffrn_orient_matrix_UB_22      -0.013428
_diffrn_orient_matrix_UB_23      0.106992
_diffrn_orient_matrix_UB_31      0.023813
_diffrn_orient_matrix_UB_32      0.134096
_diffrn_orient_matrix_UB_33      0.038163
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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            15891
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.383
_diffrn_reflns_theta_min         2.747
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    13.246
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.05
_refine_diff_density_min         -2.375
_refine_diff_density_rms         0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2105
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+4.7522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0
_reflns_number_gt                1928
_reflns_number_total             2105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c01054_si_002.cif
_cod_data_source_block           K2Ga(HIO3)(IO3)5
_cod_depositor_comments
;Adding full bibliography for 4003530--4003534.cif.

 Adding full bibliography for 4003530--4003534.cif.
;
_cod_original_formula_sum        ' Ga H I6 K2 O18 '
_cod_database_code               4003533
_shelx_shelxl_version_number     2018/3