A new three-dimensional subsulfide Ir<sub>2</sub>In<sub>8</sub>S with Dirac semimetal behavior.
Khoury, Jason F.; Rettie, Alexander J. E.; Khan, Mojammel A.; Ghimire, Nirmal J.; Robredo, Iñigo; Pfluger, Jonathan E.; Pal, Koushik; Wolverton, Christopher; Bergara, Aitor; Jiang, Jidong Samuel; Schoop, Leslie M.; Vergniory, Maia G.; Mitchell, J. F.; Chung, Duck Young; Kanatzidis, Mercouri G.; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b10147

data_4129214
_publ_section_title
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 A new three-dimensional subsulfide Ir<sub>2</sub>In<sub>8</sub>S with
 Dirac semimetal behavior.
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_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b10147
_journal_year                    2019
_chemical_formula_moiety         '0.25(In32 Ir8 S4)'
_chemical_formula_sum            'In8 Ir2 S'
_chemical_formula_weight         1335.02
_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             2019-11-01
_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                   9.8937(16)
_cell_length_b                   9.8937(16)
_cell_length_c                   10.0991(17)
_cell_measurement_reflns_used    4508
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.91
_cell_volume                     988.6(3)
_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      200.01
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0583
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11065
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.066
_diffrn_reflns_theta_min         2.882
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    45.226
_exptl_absorpt_correction_T_max  0.247
_exptl_absorpt_correction_T_min  0.105
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    8.970
_exptl_crystal_description       plate
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.043
_refine_diff_density_max         4.518
_refine_diff_density_min         -4.619
_refine_diff_density_rms         0.819
_refine_ls_extinction_coef       0.00094(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   1.456
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.456
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0551
_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^)+240.6857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                804
_reflns_number_total             821
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b10147_si_002.cif
_cod_data_source_block           jfk_2_42b_200k_0m
_cod_original_cell_volume        988.6(4)
_cod_database_code               4129214
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.247
_shelx_estimated_absorpt_t_min   0.105
_olex2_refinement_description
;
1. Others
 Fixed Sof: In5(0.25)
;
_shelx_res_checksum              70526
_shelx_hkl_checksum              25061
_olex2_submission_special_instructions 'No special instructions were received'