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#$Date: 2020-04-04 07:10:10 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/45/4134534.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4134534
loop_
_publ_author_name
'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.'
_publ_section_title
;
 The Subchalcogenides Ir₂In₈Q (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 Te4)'
_chemical_formula_sum            'In8 Ir2 Te'
_chemical_formula_weight         1430.56
_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             2020-01-17
_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                   10.124(8)
_cell_length_b                   10.124(8)
_cell_length_c                   10.291(9)
_cell_measurement_reflns_used    2159
_cell_measurement_temperature    299.0
_cell_measurement_theta_max      34.99
_cell_measurement_theta_min      4.03
_cell_volume                     1054.8(15)
_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      299.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13504
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.504
_diffrn_reflns_theta_min         2.822
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    44.903
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.5004
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    9.009
_exptl_crystal_description       Cube
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.624
_refine_diff_density_min         -2.279
_refine_diff_density_rms         0.452
_refine_ls_extinction_coef       0.00027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         1332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0160P)²+4.9396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1095
_reflns_number_total             1332
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00809_si_004.cif
_cod_data_source_block           jfk_1_282c
_cod_depositor_comments
'Adding full bibliography for 4134530--4134534.cif.'
_cod_original_cell_volume        1054.7(19)
_cod_database_code               4134534
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.400
_shelx_estimated_absorpt_t_min   0.062
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y-1/2, -x-1/2, -z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y, -x, z'
'y, x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.68439(2) 0.31561(2) 0.75819(2) 0.00501(6) Uani 1 2 d S T P . .
In2 In 0.5000 0.5000 0.65982(8) 0.01242(15) Uani 1 4 d S T P . .
Te1 Te 1.0000 0.5000 1.0000 0.01950(17) Uani 1 4 d S T P . .
In3 In 0.78954(4) 0.55569(4) 0.78841(4) 0.01568(9) Uani 1 1 d . . . . .
In1 In 0.59470(6) 0.40530(6) 1.0000 0.01417(17) Uani 1 4 d S T P . .
In4 In 0.69195(6) 0.30805(6) 0.5000 0.01750(18) Uani 1 4 d S T P . .
In5 In 0.79622(6) 0.20378(6) 1.0000 0.0233(2) Uani 1 4 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
In2 Ir1 In5 143.74(2) . . ?
In3 Ir1 In2 72.789(14) . . ?
In3 Ir1 In2 130.34(2) 12_757 . ?
In3 Ir1 In2 72.790(14) 15_665 . ?
In3 Ir1 In2 130.34(2) 5_646 . ?
In3 Ir1 In3 150.733(9) . 5_646 ?
In3 Ir1 In3 73.74(2) 15_665 5_646 ?
In3 Ir1 In3 150.732(9) 15_665 12_757 ?
In3 Ir1 In3 73.74(2) . 12_757 ?
In3 Ir1 In3 135.36(2) 15_665 . ?
In3 Ir1 In3 77.05(2) 5_646 12_757 ?
In3 Ir1 In1 120.521(18) 5_646 . ?
In3 Ir1 In1 74.381(12) . . ?
In3 Ir1 In1 74.383(12) 15_665 . ?
In3 Ir1 In1 120.521(18) 12_757 . ?
In3 Ir1 In5 95.61(2) 15_665 . ?
In3 Ir1 In5 95.61(2) . . ?
In3 Ir1 In5 74.81(4) 12_757 . ?
In3 Ir1 In5 74.81(4) 5_646 . ?
In1 Ir1 In2 83.69(5) . . ?
In1 Ir1 In5 60.05(6) . . ?
In4 Ir1 In2 71.35(3) . . ?
In4 Ir1 In3 97.529(14) . . ?
In4 Ir1 In3 97.528(15) . 15_665 ?
In4 Ir1 In3 77.92(2) . 5_646 ?
In4 Ir1 In3 77.92(2) . 12_757 ?
In4 Ir1 In1 155.04(4) . . ?
In4 Ir1 In5 144.91(4) . . ?
Ir1 In2 Ir1 138.04(5) 2_665 . ?
Ir1 In2 In2 110.98(3) 2_665 9_666 ?
Ir1 In2 In2 110.98(3) . 9_666 ?
Ir1 In2 In3 109.49(3) . 16 ?
Ir1 In2 In3 109.49(3) . 2_665 ?
Ir1 In2 In3 109.48(3) 2_665 . ?
Ir1 In2 In3 51.403(13) 2_665 2_665 ?
Ir1 In2 In3 51.403(13) . 15_665 ?
Ir1 In2 In3 51.403(13) 2_665 16 ?
Ir1 In2 In3 51.404(13) . . ?
Ir1 In2 In3 109.49(3) 2_665 15_665 ?
Ir1 In2 In4 51.88(5) . . ?
Ir1 In2 In4 170.08(3) 2_665 . ?
Ir1 In2 In4 51.88(5) 2_665 9_666 ?
Ir1 In2 In4 170.08(3) . 9_666 ?
Ir1 In2 In5 100.13(2) 2_665 11_677 ?
Ir1 In2 In5 100.13(2) . 3_544 ?
Ir1 In2 In5 100.13(2) 2_665 3_544 ?
Ir1 In2 In5 100.13(2) . 11_677 ?
In2 In2 In5 60.59(3) 9_666 3_544 ?
In2 In2 In5 60.59(3) 9_666 11_677 ?
In3 In2 In2 113.91(3) . 9_666 ?
In3 In2 In2 113.91(3) 16 9_666 ?
In3 In2 In2 113.91(3) 2_665 9_666 ?
In3 In2 In2 113.91(3) 15_665 9_666 ?
In3 In2 In3 132.18(6) . 2_665 ?
In3 In2 In3 61.69(2) . 16 ?
In3 In2 In3 98.38(3) . 15_665 ?
In3 In2 In3 132.18(6) 16 15_665 ?
In3 In2 In3 98.38(3) 16 2_665 ?
In3 In2 In3 61.69(2) 2_665 15_665 ?
In3 In2 In5 149.133(11) 15_665 11_677 ?
In3 In2 In5 62.59(4) 2_665 3_544 ?
In3 In2 In5 149.133(11) 2_665 11_677 ?
In3 In2 In5 62.59(4) . 11_677 ?
In3 In2 In5 149.133(11) 16 3_544 ?
In3 In2 In5 62.59(4) 15_665 3_544 ?
In3 In2 In5 149.134(11) . 3_544 ?
In3 In2 In5 62.59(4) 16 11_677 ?
In4 In2 In2 59.10(3) . 9_666 ?
In4 In2 In2 59.10(3) 9_666 9_666 ?
In4 In2 In3 76.60(4) 9_666 16 ?
In4 In2 In3 76.60(4) 9_666 2_665 ?
In4 In2 In3 130.396(15) 9_666 . ?
In4 In2 In3 130.396(15) . 2_665 ?
In4 In2 In3 130.396(15) . 16 ?
In4 In2 In3 130.396(14) 9_666 15_665 ?
In4 In2 In3 76.60(4) . . ?
In4 In2 In3 76.60(4) . 15_665 ?
In4 In2 In4 118.20(6) 9_666 . ?
In4 In2 In5 75.39(3) . 11_677 ?
In4 In2 In5 75.39(3) 9_666 3_544 ?
In4 In2 In5 75.39(3) 9_666 11_677 ?
In4 In2 In5 75.39(3) . 3_544 ?
In5 In2 In5 121.18(6) 3_544 11_677 ?
In3 Te1 In3 180.0 9_767 . ?
In3 Te1 In3 89.31(7) . 10_557 ?
In3 Te1 In3 180.0 10_557 2_765 ?
In3 Te1 In3 90.69(7) . 2_765 ?
In3 Te1 In3 90.69(7) 9_767 10_557 ?
In3 Te1 In3 89.31(7) 9_767 2_765 ?
Ir1 In3 Ir1 155.37(2) . 11_677 ?
Ir1 In3 In2 55.807(10) . . ?
Ir1 In3 In2 100.653(18) 11_677 . ?
Ir1 In3 Te1 103.655(16) 11_677 . ?
Ir1 In3 Te1 100.969(15) . . ?
Ir1 In3 In3 136.77(2) 11_677 12_757 ?
Ir1 In3 In3 52.901(16) 11_677 11_677 ?
Ir1 In3 In3 51.475(10) 11_677 16 ?
Ir1 In3 In3 138.47(2) . 11_677 ?
Ir1 In3 In3 111.195(11) . 16 ?
Ir1 In3 In3 53.361(16) . 12_757 ?
Ir1 In3 In1 54.58(4) . . ?
Ir1 In3 In1 128.79(2) 11_677 . ?
Ir1 In3 In4 50.67(4) 11_677 11_677 ?
Ir1 In3 In4 142.08(3) . 11_677 ?
In2 In3 In3 59.156(10) . 16 ?
In2 In3 In1 69.64(5) . . ?
In2 In3 In4 116.34(3) . 11_677 ?
Te1 In3 In2 150.551(18) . . ?
Te1 In3 In3 71.65(4) . 11_677 ?
Te1 In3 In3 127.95(3) . 16 ?
Te1 In3 In3 71.65(4) . 12_757 ?
Te1 In3 In1 82.17(5) . . ?
Te1 In3 In4 69.19(4) . 11_677 ?
In3 In3 In2 137.45(4) 11_677 . ?
In3 In3 In2 101.13(2) 12_757 . ?
In3 In3 In3 86.533(11) 11_677 12_757 ?
In3 In3 In3 104.357(10) 11_677 16 ?
In3 In3 In3 159.562(17) 12_757 16 ?
In3 In3 In1 93.82(3) 12_757 . ?
In3 In3 In1 152.31(3) 11_677 . ?
In3 In3 In4 60.138(18) 16 11_677 ?
In3 In3 In4 140.248(19) 12_757 11_677 ?
In3 In3 In4 75.07(4) 11_677 11_677 ?
In1 In3 In3 84.483(16) . 16 ?
In1 In3 In4 87.52(6) . 11_677 ?
Ir1 In1 Ir1 125.41(6) 10_557 . ?
Ir1 In1 In3 51.03(3) . 15_665 ?
Ir1 In1 In3 51.03(3) 10_557 10_557 ?
Ir1 In1 In3 51.03(3) . . ?
Ir1 In1 In3 122.73(4) . 10_557 ?
Ir1 In1 In3 51.03(3) 10_557 8_667 ?
Ir1 In1 In3 122.73(4) . 8_667 ?
Ir1 In1 In3 122.73(4) 10_557 . ?
Ir1 In1 In3 122.73(4) 10_557 15_665 ?
Ir1 In1 In5 62.71(3) 10_557 . ?
Ir1 In1 In5 62.71(3) . . ?
In3 In1 In3 168.97(3) . 8_667 ?
In3 In1 In3 96.63(6) 10_557 8_667 ?
In3 In1 In3 96.63(6) . 15_665 ?
In3 In1 In3 82.30(7) . 10_557 ?
In3 In1 In3 82.30(7) 15_665 8_667 ?
In3 In1 In3 168.96(3) 10_557 15_665 ?
In1 In1 Ir1 117.29(3) 9_667 . ?
In1 In1 Ir1 117.29(3) 9_667 10_557 ?
In1 In1 In3 95.517(16) 9_667 15_665 ?
In1 In1 In3 95.518(16) 9_667 10_557 ?
In1 In1 In3 95.518(16) 9_667 . ?
In1 In1 In3 95.517(16) 9_667 8_667 ?
In1 In1 In5 180.0 9_667 . ?
In5 In1 In3 84.483(16) . . ?
In5 In1 In3 84.482(16) . 8_667 ?
In5 In1 In3 84.482(16) . 15_665 ?
In5 In1 In3 84.482(16) . 10_557 ?
Ir1 In4 Ir1 175.33(4) . 10_556 ?
Ir1 In4 In2 56.77(3) . . ?
Ir1 In4 In2 118.57(4) . 9_666 ?
Ir1 In4 In2 118.57(4) 10_556 . ?
Ir1 In4 In2 56.77(3) 10_556 9_666 ?
Ir1 In4 In3 51.42(4) 10_556 14_755 ?
Ir1 In4 In3 51.42(4) . 12_757 ?
Ir1 In4 In3 51.42(4) . 5_646 ?
Ir1 In4 In3 132.12(4) 10_556 12_757 ?
Ir1 In4 In3 51.42(4) 10_556 3_644 ?
Ir1 In4 In3 132.11(4) . 3_644 ?
Ir1 In4 In3 132.11(4) . 14_755 ?
Ir1 In4 In3 132.12(4) 10_556 5_646 ?
In2 In4 In2 61.80(6) . 9_666 ?
In2 In4 In3 99.34(5) 9_666 14_755 ?
In2 In4 In3 145.84(2) . 3_644 ?
In2 In4 In3 99.34(5) . 5_646 ?
In2 In4 In3 145.84(2) 9_666 12_757 ?
In2 In4 In3 99.34(5) . 12_757 ?
In2 In4 In3 145.84(2) 9_666 5_646 ?
In2 In4 In3 99.34(5) 9_666 3_644 ?
In2 In4 In3 145.84(2) . 14_755 ?
In3 In4 In3 109.56(5) 14_755 12_757 ?
In3 In4 In3 80.73(7) 12_757 3_644 ?
In3 In4 In3 59.73(4) 12_757 5_646 ?
In3 In4 In3 109.56(5) 3_644 5_646 ?
In3 In4 In3 59.73(4) 14_755 3_644 ?
In3 In4 In3 80.73(7) 14_755 5_646 ?
Ir1 In5 Ir1 114.48(7) 10_557 . ?
Ir1 In5 In2 93.35(6) . 11_667 ?
Ir1 In5 In2 93.35(6) 10_557 3_645 ?
Ir1 In5 In2 152.17(3) 10_557 11_667 ?
Ir1 In5 In2 152.17(3) . 3_645 ?
In2 In5 In2 58.82(6) 11_667 3_645 ?
In1 In5 Ir1 57.24(3) . 10_557 ?
In1 In5 Ir1 57.24(3) . . ?
In1 In5 In2 150.59(3) . 3_645 ?
In1 In5 In2 150.59(3) . 11_667 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 In2 2.827(2) . ?
Ir1 In3 2.672(2) 15_665 ?
Ir1 In3 2.688(2) 12_757 ?
Ir1 In3 2.672(2) . ?
Ir1 In3 2.688(2) 5_646 ?
Ir1 In1 2.8002(19) . ?
Ir1 In4 2.659(2) . ?
Ir1 In5 2.9590(19) . ?
In2 Ir1 2.827(2) 2_665 ?
In2 In2 3.289(3) 9_666 ?
In2 In3 3.265(2) 16 ?
In2 In3 3.265(2) 15_665 ?
In2 In3 3.265(2) 2_665 ?
In2 In3 3.265(2) . ?
In2 In4 3.203(2) 9_666 ?
In2 In4 3.203(2) . ?
In2 In5 3.349(2) 3_544 ?
In2 In5 3.349(2) 11_677 ?
Te1 In3 3.0982(18) 10_557 ?
Te1 In3 3.0982(18) . ?
Te1 In3 3.0982(18) 9_767 ?
Te1 In3 3.0982(18) 2_765 ?
In3 Ir1 2.688(2) 11_677 ?
In3 In3 3.348(3) 16 ?
In3 In3 3.215(2) 12_757 ?
In3 In3 3.215(2) 11_677 ?
In3 In1 3.3091(19) . ?
In3 In4 3.362(2) 11_677 ?
In1 Ir1 2.8002(19) 10_557 ?
In1 In3 3.3091(19) 10_557 ?
In1 In3 3.3091(19) 8_667 ?
In1 In3 3.3091(19) 15_665 ?
In1 In1 2.712(3) 9_667 ?
In1 In5 2.885(3) . ?
In4 Ir1 2.659(2) 10_556 ?
In4 In2 3.203(2) 9_666 ?
In4 In3 3.362(2) 3_644 ?
In4 In3 3.362(2) 5_646 ?
In4 In3 3.362(2) 14_755 ?
In4 In3 3.362(2) 12_757 ?
In5 Ir1 2.9590(19) 10_557 ?
In5 In2 3.349(2) 3_645 ?
In5 In2 3.349(2) 11_667 ?
