Bandgap modification in 0D tellurium iodide perovskite derivatives via incorporation of polyiodide species
Walusiak, Benjamin W.; Raghavan, Adharsh; Cahill, Christopher L.; RSC Advances 13 (2023) 13477–13492; doi:10.1039/D3RA00996C

data_7246726
_publ_section_title
;
 Bandgap modification in 0D tellurium iodide perovskite derivatives via
 incorporation of polyiodide species
;
_journal_issue                   20
_journal_name_full               'RSC Advances'
_journal_page_first              13477
_journal_page_last               13492
_journal_paper_doi               10.1039/D3RA00996C
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         '3(Te1 I6), 6(C5 H5 I1 N1), 3(I2)'
_chemical_formula_sum            'C30 H30 I30 N6 Te3'
_chemical_formula_weight         4664.40
_chemical_melting_point          415
_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX3 v2019.1-0'
_audit_update_record
;
2023-01-30 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.0194(10)
_cell_length_b                   15.0194(10)
_cell_length_c                   33.038(3)
_cell_measurement_reflns_used    9008
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.78
_cell_volume                     6454.3(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            399168
_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         26.355
_diffrn_reflns_theta_min         1.993
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    11.800
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'metallic gray'
_exptl_crystal_density_diffrn    3.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             5994
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.097
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details
;
 Flack x determined using 7411 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         17597
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0086P)^2^+20.0148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0448
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                16119
_reflns_number_total             17597
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra00996c2.cif
_cod_data_source_block           'global_CCDC8'
_cod_original_cell_volume        6454.3(10)
_cod_database_code               7246726
_shelx_res_checksum              67951