The Subchalcogenides Ir<sub>2</sub>In<sub>8</sub>Q (Q = S, Se, Te): Dirac Semimetal Candidates with Re-entrant Structural Modulation.
Khoury, Jason F.; Rettie, Alexander J. E.; Robredo, Iñigo; Krogstad, Matthew J.; Malliakas, Christos D.; Bergara, Aitor; Vergniory, Maia G.; Osborn, Raymond; Rosenkranz, Stephan; Chung, Duck Young; Kanatzidis, Mercouri G.; Journal of the American Chemical Society 142 (2020) 6312–6323; doi:10.1021/jacs.0c00809

data_4134530
_publ_section_title
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 The Subchalcogenides Ir<sub>2</sub>In<sub>8</sub>Q (Q = S, Se, Te): Dirac
 Semimetal Candidates with Re-entrant Structural Modulation.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6312
_journal_page_last               6323
_journal_paper_doi               10.1021/jacs.0c00809
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         '0.25(In32 Ir8 Se4)'
_chemical_formula_sum            'In8 Ir2 Se'
_chemical_formula_weight         1381.92
_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9447(12)
_cell_length_b                   9.9447(12)
_cell_length_c                   10.1091(13)
_cell_measurement_reflns_used    7302
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      35.78
_cell_measurement_theta_min      6.11
_cell_volume                     999.8(2)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      299.45
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31519
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.790
_diffrn_reflns_theta_min         6.110
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    48.152
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.3497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1794 before and 0.0820 after correction.
The Ratio of minimum to maximum transmission is 0.4681.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    9.181
_exptl_crystal_description       plate
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.044
_refine_diff_density_max         5.430
_refine_diff_density_min         -5.057
_refine_diff_density_rms         0.498
_refine_ls_extinction_coef       0.00222(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         1293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0114P)^2^+38.4561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1291
_reflns_number_total             1293
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c00809_si_003.cif
_cod_data_source_block           jfk1274c
_cod_depositor_comments
'Adding full bibliography for 4134530--4134534.cif.'
_cod_original_cell_volume        999.8(3)
_cod_database_code               4134530
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.226
_shelx_estimated_absorpt_t_min   0.055
_olex2_refinement_description
;
;
_shelx_res_checksum              86896
_shelx_hkl_checksum              11283
_olex2_submission_special_instructions 'No special instructions were received'