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_4134532
_publ_section_title
;
 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_sum            'In8 Ir2 Se'
_chemical_formula_weight         1382
_space_group_IT_number           6
_space_group_name_Hall           'P -2'
_space_group_name_H-M_alt        'P 1 1 m'
_space_group_ssg_name            Pm(\a\b0)0
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                89.9995
_cell_formula_units_Z            4
_cell_length_a                   9.9200(6)
_cell_length_b                   9.9262(6)
_cell_length_c                   10.1092(6)
_cell_measurement_temperature    120
_cell_modulation_dimension       1
_cell_volume                     995.43(10)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.9
_diffrn_measured_fraction_theta_max 0.87
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_unetI/netI     0.0211
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13783
_diffrn_reflns_theta_full        22.14
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.78
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    48.361
_exptl_absorpt_correction_T_max  0.5796
_exptl_absorpt_correction_T_min  0.0927
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    9.2213
_exptl_crystal_description       cube
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.246
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_refine_diff_density_max         9.29
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_refine_ls_abs_structure_details
'  1223 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.182(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.32
_refine_ls_goodness_of_fit_ref   2.45
_refine_ls_number_constraints    3
_refine_ls_number_parameters     669
_refine_ls_number_reflns         9179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.0438
_refine_ls_shift/su_mean         0.0035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                5139
_reflns_number_total             9179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja0c00809_si_005.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4134530--4134534.cif.
;
_cod_original_formula_sum        'Ir2 In8 Se'
_cod_database_code               4134532
_jana_cell_commen_supercell_matrix_1_1 6
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_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 6
_jana_cell_commen_supercell_matrix_2_3 0
_jana_cell_commen_supercell_matrix_3_1 0
_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 1
_jana_cell_commen_t_section_1    0