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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/4/13/45/4134530.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_4134530
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 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       'φ and ω 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 λ/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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0114P)²+38.4561P] where P=(Fo²+2Fc²)/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 > 2σ(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_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   0.226
_shelx_estimated_absorpt_t_min   0.055
_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 0.68629(2) 0.68629(2) 0.24054(3) 0.00434(8) Uani 1 2 d S T P . .
In1 In 0.59530(6) 0.59530(6) 0.0000 0.01293(16) Uani 1 4 d S T P . .
In2 In 0.5000 0.5000 0.33674(9) 0.01203(16) Uani 1 4 d S T P . .
In3 In 0.44633(4) 0.79482(5) 0.20254(5) 0.01487(11) Uani 1 1 d . . . . .
In4 In 0.68770(7) 0.68770(7) 0.5000 0.0194(2) Uani 1 4 d S T P . .
In5 In 0.79861(8) 0.79861(8) 0.0000 0.0337(4) Uani 1 4 d S T P . .
Se1 Se 0.5000 1.0000 0.0000 0.0337(5) 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'
Se Se -0.0929 2.2259 '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
In1 Ir1 In2 82.61(3) . . ?
In1 Ir1 In5 60.77(3) . . ?
In2 Ir1 In5 143.37(3) . . ?
In3 Ir1 In1 73.080(13) 16 . ?
In3 Ir1 In1 122.390(17) 6_565 . ?
In3 Ir1 In1 122.390(17) 12_766 . ?
In3 Ir1 In1 73.080(13) . . ?
In3 Ir1 In2 128.092(17) 12_766 . ?
In3 Ir1 In2 73.929(13) . . ?
In3 Ir1 In2 128.092(17) 6_565 . ?
In3 Ir1 In2 73.929(13) 16 . ?
In3 Ir1 In3 135.57(2) . 16 ?
In3 Ir1 In3 151.690(10) 16 12_766 ?
In3 Ir1 In3 72.43(2) . 12_766 ?
In3 Ir1 In3 79.36(2) 12_766 6_565 ?
In3 Ir1 In3 72.43(2) 16 6_565 ?
In3 Ir1 In3 151.690(10) . 6_565 ?
In3 Ir1 In5 77.256(19) 6_565 . ?
In3 Ir1 In5 93.928(15) 16 . ?
In3 Ir1 In5 77.256(19) 12_766 . ?
In3 Ir1 In5 93.928(15) . . ?
In4 Ir1 In1 152.68(3) . . ?
In4 Ir1 In2 70.07(3) . . ?
In4 Ir1 In3 98.497(15) . . ?
In4 Ir1 In3 98.497(15) . 16 ?
In4 Ir1 In3 77.16(2) . 6_565 ?
In4 Ir1 In3 77.16(2) . 12_766 ?
In4 Ir1 In5 146.56(3) . . ?
Ir1 In1 Ir1 124.49(4) 10 . ?
Ir1 In1 In3 120.82(2) . 10 ?
Ir1 In1 In3 120.82(2) 10 16 ?
Ir1 In1 In3 52.018(11) . . ?
Ir1 In1 In3 52.018(11) 10 10 ?
Ir1 In1 In3 52.018(11) . 16 ?
Ir1 In1 In3 120.82(2) . 7 ?
Ir1 In1 In3 120.82(2) 10 . ?
Ir1 In1 In3 52.018(11) 10 7 ?
Ir1 In1 In5 62.243(18) 10 . ?
Ir1 In1 In5 62.243(18) . . ?
In1 In1 Ir1 117.757(18) 9_665 . ?
In1 In1 Ir1 117.757(18) 9_665 10 ?
In1 In1 In3 96.351(18) 9_665 10 ?
In1 In1 In3 96.351(18) 9_665 7 ?
In1 In1 In3 96.352(18) 9_665 . ?
In1 In1 In3 96.351(18) 9_665 16 ?
In1 In1 In5 180.00(4) 9_665 . ?
In3 In1 In3 167.30(4) 16 10 ?
In3 In1 In3 79.17(2) . 10 ?
In3 In1 In3 79.17(2) 16 7 ?
In3 In1 In3 167.30(4) . 7 ?
In3 In1 In3 99.41(2) . 16 ?
In3 In1 In3 99.41(2) 10 7 ?
In5 In1 In3 83.648(18) . . ?
In5 In1 In3 83.649(18) . 7 ?
In5 In1 In3 83.649(18) . 16 ?
In5 In1 In3 83.649(18) . 10 ?
Ir1 In2 Ir1 139.27(4) 2_665 . ?
Ir1 In2 In2 110.365(19) . 9_666 ?
Ir1 In2 In2 110.365(18) 2_665 9_666 ?
Ir1 In2 In3 50.973(10) . 16 ?
Ir1 In2 In3 109.96(2) . 2_665 ?
Ir1 In2 In3 109.96(2) . 15_665 ?
Ir1 In2 In3 109.96(2) 2_665 . ?
Ir1 In2 In3 50.972(10) 2_665 2_665 ?
Ir1 In2 In3 109.96(2) 2_665 16 ?
Ir1 In2 In3 50.972(10) . . ?
Ir1 In2 In3 50.972(10) 2_665 15_665 ?
Ir1 In2 In4 168.35(3) 2_665 . ?
Ir1 In2 In4 52.377(14) 2_665 9_666 ?
Ir1 In2 In4 52.377(14) . . ?
Ir1 In2 In4 168.35(3) . 9_666 ?
Ir1 In2 In5 100.091(7) 2_665 11_576 ?
Ir1 In2 In5 100.091(6) 2_665 3_645 ?
Ir1 In2 In5 100.090(7) . 3_645 ?
Ir1 In2 In5 100.090(7) . 11_576 ?
In3 In2 In2 114.478(18) 16 9_666 ?
In3 In2 In2 114.478(18) 2_665 9_666 ?
In3 In2 In2 114.478(17) 15_665 9_666 ?
In3 In2 In2 114.478(18) . 9_666 ?
In3 In2 In3 96.91(2) 15_665 2_665 ?
In3 In2 In3 96.91(2) . 16 ?
In3 In2 In3 131.04(4) . 2_665 ?
In3 In2 In3 131.04(4) 15_665 16 ?
In3 In2 In3 62.379(17) 2_665 16 ?
In3 In2 In3 62.380(17) . 15_665 ?
In3 In2 In5 64.021(13) 16 3_645 ?
In3 In2 In5 148.787(9) 15_665 3_645 ?
In3 In2 In5 148.787(9) 16 11_576 ?
In3 In2 In5 64.021(13) 2_665 3_645 ?
In3 In2 In5 64.021(13) 15_665 11_576 ?
In3 In2 In5 148.787(9) . 3_645 ?
In3 In2 In5 64.021(13) . 11_576 ?
In3 In2 In5 148.787(9) 2_665 11_576 ?
In4 In2 In2 57.988(18) 9_666 9_666 ?
In4 In2 In2 57.988(18) . 9_666 ?
In4 In2 In3 131.206(9) 9_666 16 ?
In4 In2 In3 131.206(9) 9_666 . ?
In4 In2 In3 77.321(12) 9_666 2_665 ?
In4 In2 In3 77.322(12) . 16 ?
In4 In2 In3 131.206(9) . 15_665 ?
In4 In2 In3 131.206(9) . 2_665 ?
In4 In2 In3 77.321(12) 9_666 15_665 ?
In4 In2 In3 77.321(12) . . ?
In4 In2 In4 115.98(4) . 9_666 ?
In4 In2 In5 74.521(15) 9_666 3_645 ?
In4 In2 In5 74.521(15) . 11_576 ?
In4 In2 In5 74.521(15) 9_666 11_576 ?
In4 In2 In5 74.521(15) . 3_645 ?
In5 In2 In2 59.771(17) 3_645 9_666 ?
In5 In2 In2 59.771(17) 11_576 9_666 ?
In5 In2 In5 119.54(3) 11_576 3_645 ?
Ir1 In3 Ir1 151.06(2) . 11_576 ?
Ir1 In3 In1 54.903(14) . . ?
Ir1 In3 In1 129.10(2) 11_576 . ?
Ir1 In3 In2 55.099(10) . . ?
Ir1 In3 In2 97.600(16) 11_576 . ?
Ir1 In3 In3 53.655(16) 11_576 11_576 ?
Ir1 In3 In3 134.39(2) 11_576 12_766 ?
Ir1 In3 In3 136.39(2) . 11_576 ?
Ir1 In3 In3 53.911(17) . 12_766 ?
Ir1 In3 In4 144.70(2) . 11_576 ?
Ir1 In3 In4 50.974(15) 11_576 11_576 ?
Ir1 In3 Se1 102.733(16) . . ?
Ir1 In3 Se1 106.180(16) 11_576 . ?
In1 In3 In2 68.65(2) . . ?
In1 In3 In4 89.80(2) . 11_576 ?
In2 In3 In4 115.614(19) . 11_576 ?
In3 In3 In1 96.51(2) 12_766 . ?
In3 In3 In1 157.55(3) 11_576 . ?
In3 In3 In2 133.40(3) 11_576 . ?
In3 In3 In2 99.77(2) 12_766 . ?
In3 In3 In3 84.617(11) 12_766 11_576 ?
In3 In3 In4 143.80(2) 12_766 11_576 ?
In3 In3 In4 76.79(2) 11_576 11_576 ?
Se1 In3 In1 84.323(18) . . ?
Se1 In3 In2 151.71(2) . . ?
Se1 In3 In3 74.358(14) . 12_766 ?
Se1 In3 In3 74.357(14) . 11_576 ?
Se1 In3 In4 70.854(13) . 11_576 ?
Ir1 In4 Ir1 179.13(5) . 10_556 ?
Ir1 In4 In2 121.58(4) . 9_666 ?
Ir1 In4 In2 57.55(2) . . ?
Ir1 In4 In2 121.58(4) 10_556 . ?
Ir1 In4 In2 57.55(2) 10_556 9_666 ?
Ir1 In4 In3 51.867(14) . 6_565 ?
Ir1 In4 In3 51.868(14) 10_556 13_676 ?
Ir1 In4 In3 128.79(3) . 13_676 ?
Ir1 In4 In3 51.868(14) 10_556 3_655 ?
Ir1 In4 In3 128.79(3) . 3_655 ?
Ir1 In4 In3 128.79(3) 10_556 12_766 ?
Ir1 In4 In3 128.79(3) 10_556 6_565 ?
Ir1 In4 In3 51.867(14) . 12_766 ?
In2 In4 In2 64.03(4) . 9_666 ?
In2 In4 In3 146.076(18) . 13_676 ?
In2 In4 In3 146.076(18) . 3_655 ?
In2 In4 In3 99.809(18) 9_666 3_655 ?
In2 In4 In3 99.809(18) 9_666 13_676 ?
In2 In4 In3 99.809(17) . 12_766 ?
In2 In4 In3 99.809(17) . 6_565 ?
In2 In4 In3 146.076(18) 9_666 6_565 ?
In2 In4 In3 146.076(18) 9_666 12_766 ?
In3 In4 In3 76.92(3) 13_676 6_565 ?
In3 In4 In3 107.72(3) 3_655 6_565 ?
In3 In4 In3 107.72(3) 13_676 12_766 ?
In3 In4 In3 62.01(2) 13_676 3_655 ?
In3 In4 In3 62.01(2) 6_565 12_766 ?
In3 In4 In3 76.92(3) 3_655 12_766 ?
Ir1 In5 Ir1 113.98(4) . 10 ?
Ir1 In5 In2 153.24(3) . 3_654 ?
Ir1 In5 In2 92.780(19) 10 3_654 ?
Ir1 In5 In2 153.24(3) 10 11_676 ?
Ir1 In5 In2 92.779(19) . 11_676 ?
In1 In5 Ir1 56.990(19) . 10 ?
In1 In5 Ir1 56.991(19) . . ?
In1 In5 In2 149.770(17) . 11_676 ?
In1 In5 In2 149.770(17) . 3_654 ?
In2 In5 In2 60.46(3) 11_676 3_654 ?
In3 Se1 In3 88.30(2) 10 . ?
In3 Se1 In3 88.30(2) 2_675 9_675 ?
In3 Se1 In3 180.0 . 9_675 ?
In3 Se1 In3 91.70(2) 2_675 . ?
In3 Se1 In3 180.000(15) 10 2_675 ?
In3 Se1 In3 91.70(2) 10 9_675 ?
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 In1 2.7478(6) . ?
Ir1 In2 2.7947(5) . ?
Ir1 In3 2.6558(6) 12_766 ?
Ir1 In3 2.6472(5) 16 ?
Ir1 In3 2.6472(5) . ?
Ir1 In3 2.6558(6) 6_565 ?
Ir1 In4 2.6230(4) . ?
Ir1 In5 2.8997(7) . ?
In1 Ir1 2.7478(6) 10 ?
In1 In1 2.6806(18) 9_665 ?
In1 In3 3.2131(6) 10 ?
In1 In3 3.2131(6) 16 ?
In1 In3 3.2131(6) 7 ?
In1 In3 3.2131(6) . ?
In1 In5 2.8594(14) . ?
In2 Ir1 2.7947(5) 2_665 ?
In2 In2 3.3008(19) 9_666 ?
In2 In3 3.2744(7) . ?
In2 In3 3.2744(7) 16 ?
In2 In3 3.2744(7) 15_665 ?
In2 In3 3.2744(7) 2_665 ?
In2 In4 3.1133(10) . ?
In2 In4 3.1133(10) 9_666 ?
In2 In5 3.2781(11) 3_645 ?
In2 In5 3.2781(11) 11_576 ?
In3 Ir1 2.6559(6) 11_576 ?
In3 In3 3.1332(8) 12_766 ?
In3 In3 3.1333(8) 11_576 ?
In3 In4 3.2919(8) 11_576 ?
In3 Se1 2.9394(6) . ?
In4 Ir1 2.6230(4) 10_556 ?
In4 In2 3.1133(10) 9_666 ?
In4 In3 3.2919(8) 13_676 ?
In4 In3 3.2919(8) 12_766 ?
In4 In3 3.2919(8) 3_655 ?
In4 In3 3.2919(8) 6_565 ?
In5 Ir1 2.8997(7) 10 ?
In5 In2 3.2780(11) 11_676 ?
In5 In2 3.2780(11) 3_654 ?
Se1 In3 2.9394(6) 10 ?
Se1 In3 2.9394(6) 2_675 ?
Se1 In3 2.9394(6) 9_675 ?
