The pressure-stabilized polymorph of indium triiodide.
Ni, Danrui; Wang, Haozhe; Xu, Xianghan; Xie, Weiwei; Cava, Robert J.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 434–438; doi:10.1039/d3dt03771a

data_7714668
_publ_section_title
;
 The pressure-stabilized polymorph of indium triiodide.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              434
_journal_page_last               438
_journal_paper_doi               10.1039/d3dt03771a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'I3 In'
_chemical_formula_weight         165.18
_chemical_name_systematic        'indium triiodide'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_date             2023-11-29T13:55
_audit_creation_method           'created in GSAS-II'
_audit_update_record
;
2023-11-29 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   7.2144(4)
_cell_length_b                   7.2144
_cell_length_c                   20.4704(9)
_cell_measurement_temperature    300
_cell_volume                     922.69(7)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      300
_diffrn_radiation_polarisn_ratio 0.7000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    5.3508
_pd_block_id
2023-11-29T13:55|InI3_1|DanruiNi|RigakuMiniflexIIdiffractometer
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02000
_pd_meas_2theta_range_max        69.94000
_pd_meas_2theta_range_min        5.00000
_pd_phase_name                   InI3
_pd_proc_2theta_range_inc        0.02000
_pd_proc_2theta_range_max        70.01047
_pd_proc_2theta_range_min        5.07047
_pd_proc_info_datetime           2023-11-29T13:55
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;
Background function: "log interpolate" function with 20 terms:
    116(8), 125(6), 129(6), 135(5), 148(5), 165(5), 204(5), 167(7), 
    449(7), 342(6), 395(5), 396(5), 238(6), 156(3), 171(3), 128.8(27), 
    167(3), 138.9(31), 114(3), 189(4), 
;
_pd_proc_ls_pref_orient_corr
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    2.7(5)e2, -1.7(3)e2, 46(6), 3.978, 0.547, 0.002, 

;
_pd_proc_ls_prof_R_factor        0.09200
_pd_proc_ls_prof_wR_expected     0.04986
_pd_proc_ls_prof_wR_factor       0.12291
_pd_proc_number_of_points        3248
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.479
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_R_Fsqd_factor         0.12487
_refine_ls_shift/su_max          0.0082
_refine_ls_wR_factor_obs         0.12291
_reflns_d_resolution_high        1.353
_reflns_d_resolution_low         6.823
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              2
_reflns_limit_k_min              -2
_reflns_limit_l_max              15
_reflns_limit_l_min              -14
_reflns_number_total             90
_cod_data_source_file            d3dt03771a2.cif
_cod_data_source_block           InI3_1
_cod_depositor_comments          'Adding full bibliography for 7714668.cif.'
_cod_original_cell_volume        922.69(9)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        InI3
_cod_database_code               7714668
_gsas_gsasii_version             5651
_refine_ls_r_f_factor            0.07021
_gsas_proc_ls_prof_r_b_factor    0.10773
_gsas_proc_ls_prof_wr_b_factor   0.13710