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#$Date: 2019-11-22 02:21:30 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231177 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/92/4129214.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_4129214
loop_
_publ_author_name
'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.'
_publ_section_title
;
 A new three-dimensional subsulfide Ir₂In₈S with
 Dirac semimetal behavior.
;
_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       'φ and ω 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+240.6857P] where P=(Fo²+2Fc²)/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 > 2σ(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_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   0.247
_shelx_estimated_absorpt_t_min   0.105
_olex2_refinement_description
;
1. Others
 Fixed Sof: In5(0.25)
;
_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
Ir1 Ir 0.31234(7) 0.68766(7) 0.26020(10) 0.0039(3) Uani 1 2 d S T P
In2 In 0.5000 0.5000 0.1654(3) 0.0091(6) Uani 1 4 d S T P
In1 In 0.4039(2) 0.5961(2) 0.5000 0.0083(6) Uani 1 4 d S T P
In3 In 0.05221(14) 0.70110(15) 0.19528(16) 0.0109(4) Uani 1 1 d . . .
In4 In 0.3161(2) 0.6839(2) 0.0000 0.0151(7) Uani 1 4 d S T P
S1 S 0.0000 0.5000 0.0000 0.051(6) Uani 1 4 d S T P
In5 In 0.1779(4) 0.7796(4) 0.5000 0.0101(11) Uani 0.5 2 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'
S S 0.1246 0.1234 '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
In2 Ir1 In5 142.82(10) . 15_665
In2 Ir1 In5 142.82(10) . .
In1 Ir1 In2 82.16(8) . .
In1 Ir1 In5 61.23(9) . .
In1 Ir1 In5 61.23(9) . 15_665
In3 Ir1 In2 74.90(4) 6_565 .
In3 Ir1 In2 74.90(4) 11_566 .
In3 Ir1 In2 126.28(6) 15_665 .
In3 Ir1 In2 126.28(6) . .
In3 Ir1 In1 123.67(6) 15_665 .
In3 Ir1 In1 72.05(4) 11_566 .
In3 Ir1 In1 123.67(6) . .
In3 Ir1 In1 72.05(4) 6_565 .
In3 Ir1 In3 71.65(7) 6_565 15_665
In3 Ir1 In3 152.42(4) 6_565 .
In3 Ir1 In3 71.65(7) 11_566 .
In3 Ir1 In3 152.42(4) 11_566 15_665
In3 Ir1 In3 135.46(8) 6_565 11_566
In3 Ir1 In3 80.93(7) . 15_665
In3 Ir1 In5 87.07(9) 6_565 15_665
In3 Ir1 In5 83.10(9) 15_665 .
In3 Ir1 In5 75.34(8) . .
In3 Ir1 In5 97.95(9) 6_565 .
In3 Ir1 In5 97.95(9) 11_566 15_665
In3 Ir1 In5 87.07(9) 11_566 .
In3 Ir1 In5 83.10(9) . 15_665
In3 Ir1 In5 75.34(8) 15_665 15_665
In4 Ir1 In2 68.81(10) . .
In4 Ir1 In1 150.96(10) . .
In4 Ir1 In3 99.35(5) . 6_565
In4 Ir1 In3 76.59(7) . 15_665
In4 Ir1 In3 99.35(5) . 11_566
In4 Ir1 In3 76.59(7) . .
In4 Ir1 In5 147.50(11) . .
In4 Ir1 In5 147.50(11) . 15_665
In5 Ir1 In5 11.75(16) 15_665 .
Ir1 In2 Ir1 139.93(13) . 2_665
Ir1 In2 In3 110.10(7) 2_665 6_565
Ir1 In2 In3 50.62(3) 2_665 5_545
Ir1 In2 In3 110.10(7) 2_665 11_566
Ir1 In2 In3 110.10(7) . 12_766
Ir1 In2 In3 50.62(3) . 11_566
Ir1 In2 In3 50.62(3) 2_665 12_766
Ir1 In2 In3 110.10(7) . 5_545
Ir1 In2 In3 50.62(3) . 6_565
Ir1 In2 In4 53.03(4) . .
Ir1 In2 In4 53.03(4) 2_665 9_665
Ir1 In2 In4 167.04(11) . 9_665
Ir1 In2 In4 167.04(11) 2_665 .
Ir1 In2 In5 95.14(7) . 13_675
Ir1 In2 In5 95.14(7) 2_665 5_545
Ir1 In2 In5 105.14(7) 2_665 11_566
Ir1 In2 In5 105.14(7) 2_665 13_675
Ir1 In2 In5 105.14(7) . 3_654
Ir1 In2 In5 105.14(7) . 5_545
Ir1 In2 In5 95.14(7) . 11_566
Ir1 In2 In5 95.14(7) 2_665 3_654
In3 In2 In3 95.61(7) 12_766 5_545
In3 In2 In3 129.77(11) 6_565 5_545
In3 In2 In3 129.77(11) 12_766 11_566
In3 In2 In3 95.61(7) 6_565 11_566
In3 In2 In3 62.74(6) 6_565 12_766
In3 In2 In3 62.74(6) 5_545 11_566
In4 In2 In3 131.89(3) 9_665 6_565
In4 In2 In3 78.14(4) 9_665 5_545
In4 In2 In3 78.14(4) . 6_565
In4 In2 In3 131.89(3) 9_665 11_566
In4 In2 In3 78.14(4) . 11_566
In4 In2 In3 131.89(3) . 5_545
In4 In2 In3 131.89(3) . 12_766
In4 In2 In3 78.14(4) 9_665 12_766
In4 In2 In4 114.01(12) . 9_665
In4 In2 In5 78.33(8) . 3_654
In4 In2 In5 78.33(8) 9_665 11_566
In4 In2 In5 78.33(8) . 5_545
In4 In2 In5 69.18(8) 9_665 3_654
In4 In2 In5 69.18(8) . 13_675
In4 In2 In5 69.18(8) 9_665 5_545
In4 In2 In5 69.18(8) . 11_566
In4 In2 In5 78.33(8) 9_665 13_675
In5 In2 In3 68.41(6) 13_675 12_766
In5 In2 In3 143.38(8) 11_566 6_565
In5 In2 In3 68.41(6) 11_566 5_545
In5 In2 In3 153.85(8) 5_545 6_565
In5 In2 In3 68.41(6) 5_545 11_566
In5 In2 In3 153.85(8) 11_566 12_766
In5 In2 In3 143.38(8) 5_545 12_766
In5 In2 In3 68.41(6) 3_654 6_565
In5 In2 In3 62.42(5) 11_566 11_566
In5 In2 In3 62.42(5) 13_675 6_565
In5 In2 In3 153.85(8) 3_654 11_566
In5 In2 In3 143.38(8) 13_675 11_566
In5 In2 In3 62.42(5) 3_654 12_766
In5 In2 In3 153.85(8) 13_675 5_545
In5 In2 In3 143.38(8) 3_654 5_545
In5 In2 In3 62.42(5) 5_545 5_545
In5 In2 In5 118.41(12) 5_545 13_675
In5 In2 In5 117.33(12) 11_566 13_675
In5 In2 In5 118.41(12) 11_566 3_654
In5 In2 In5 10.48(14) 3_654 13_675
In5 In2 In5 10.48(14) 11_566 5_545
In5 In2 In5 117.33(12) 5_545 3_654
Ir1 In1 Ir1 124.24(12) 10_556 .
Ir1 In1 In3 119.55(6) . 13_676
Ir1 In1 In3 119.55(7) . 4_455
Ir1 In1 In3 119.55(7) 10_556 11_566
Ir1 In1 In3 52.73(3) 10_556 4_455
Ir1 In1 In3 52.73(3) . 6_565
Ir1 In1 In3 119.55(7) 10_556 6_565
Ir1 In1 In3 52.73(3) 10_556 13_676
Ir1 In1 In3 52.73(3) . 11_566
Ir1 In1 In5 62.28(6) . .
Ir1 In1 In5 62.28(6) 10_556 .
Ir1 In1 In5 62.28(6) 10_556 15_665
Ir1 In1 In5 62.28(6) . 15_665
In1 In1 Ir1 117.88(6) 9_666 10_556
In1 In1 Ir1 117.88(6) 9_666 .
In1 In1 In3 96.90(6) 9_666 13_676
In1 In1 In3 96.90(6) 9_666 6_565
In1 In1 In3 96.90(6) 9_666 4_455
In1 In1 In3 96.90(6) 9_666 11_566
In1 In1 In5 174.06(8) 9_666 .
In1 In1 In5 174.06(8) 9_666 15_665
In3 In1 In3 76.86(6) 13_676 6_565
In3 In1 In3 101.45(6) 11_566 6_565
In3 In1 In3 166.20(12) 11_566 13_676
In3 In1 In3 166.20(12) 4_455 6_565
In3 In1 In3 76.86(6) 11_566 4_455
In3 In1 In3 101.45(6) 13_676 4_455
In5 In1 In3 87.74(9) 15_665 11_566
In5 In1 In3 78.49(8) . 4_455
In5 In1 In3 78.49(8) . 11_566
In5 In1 In3 78.49(8) 15_665 13_676
In5 In1 In3 87.74(9) . 13_676
In5 In1 In3 87.74(9) . 6_565
In5 In1 In3 87.74(9) 15_665 4_455
In5 In1 In3 78.49(8) 15_665 6_565
In5 In1 In5 11.87(16) 15_665 .
Ir1 In3 Ir1 147.60(7) 12_666 .
Ir1 In3 In2 95.21(5) . 11_576
Ir1 In3 In2 54.48(4) 12_666 11_576
Ir1 In3 In1 129.23(8) . 3_554
Ir1 In3 In1 55.22(4) 12_666 3_554
Ir1 In3 In3 131.96(7) . 12_666
Ir1 In3 In3 54.10(5) . 11_566
Ir1 In3 In3 54.25(6) 12_666 12_666
Ir1 In3 In3 134.22(7) 12_666 11_566
Ir1 In3 In4 146.72(8) 12_666 .
Ir1 In3 In4 51.28(4) . .
Ir1 In3 S1 104.17(5) 12_666 .
Ir1 In3 S1 108.13(5) . .
In1 In3 In2 68.14(6) 3_554 11_576
In1 In3 In4 91.57(7) 3_554 .
In3 In3 In2 98.40(7) 12_666 11_576
In3 In3 In2 129.92(9) 11_566 11_576
In3 In3 In1 98.49(8) 12_666 3_554
In3 In3 In1 161.71(9) 11_566 3_554
In3 In3 In3 82.75(4) 11_566 12_666
In3 In3 In4 146.24(7) 12_666 .
In3 In3 In4 78.14(7) 11_566 .
In4 In3 In2 115.22(6) . 11_576
S1 In3 In2 152.69(6) . 11_576
S1 In3 In1 85.84(5) . 3_554
S1 In3 In3 76.65(4) . 11_566
S1 In3 In3 76.65(4) . 12_666
S1 In3 In4 72.03(4) . .
Ir1 In4 Ir1 177.68(16) . 10
Ir1 In4 In2 58.16(7) 10 9_665
Ir1 In4 In2 58.16(7) . .
Ir1 In4 In2 124.15(12) . 9_665
Ir1 In4 In2 124.15(12) 10 .
Ir1 In4 In3 52.13(4) . .
Ir1 In4 In3 126.13(9) . 10
Ir1 In4 In3 126.13(9) . 8_665
Ir1 In4 In3 126.13(9) 10 .
Ir1 In4 In3 52.13(4) 10 10
Ir1 In4 In3 52.13(4) . 15_665
Ir1 In4 In3 52.13(4) 10 8_665
Ir1 In4 In3 126.13(9) 10 15_665
In2 In4 In2 65.99(12) 9_665 .
In2 In4 In3 100.12(5) . .
In2 In4 In3 100.12(5) 9_665 8_665
In2 In4 In3 146.23(6) 9_665 15_665
In2 In4 In3 146.23(6) . 8_665
In2 In4 In3 146.23(6) 9_665 .
In2 In4 In3 146.23(6) . 10
In2 In4 In3 100.12(5) . 15_665
In2 In4 In3 100.12(5) 9_665 10
In3 In4 In3 63.56(7) . 15_665
In3 In4 In3 74.01(8) 15_665 8_665
In3 In4 In3 106.22(11) . 8_665
In3 In4 In3 74.01(8) . 10
In3 In4 In3 106.22(11) 15_665 10
In3 In4 In3 63.56(7) 10 8_665
In3 S1 In3 180.0 . 9_565
In3 S1 In3 87.63(6) 9_565 2_565
In3 S1 In3 92.37(6) . 2_565
In3 S1 In3 87.63(6) . 10
In3 S1 In3 92.37(6) 9_565 10
In3 S1 In3 180.00(4) 10 2_565
Ir1 In5 Ir1 112.72(14) 10_556 .
Ir1 In5 In2 91.69(6) 10_556 3
Ir1 In5 In2 151.87(12) . 3
Ir1 In5 In2 151.87(12) 10_556 11_576
Ir1 In5 In2 91.69(6) . 11_576
In2 In5 In2 61.59(12) 3 11_576
In1 In5 Ir1 56.49(7) . 10_556
In1 In5 Ir1 56.49(7) . .
In1 In5 In2 147.15(7) . 11_576
In1 In5 In2 147.15(7) . 3
In5 In5 Ir1 84.12(8) 15_665 .
In5 In5 Ir1 84.12(8) 15_665 10_556
In5 In5 In2 84.77(7) 15_665 3
In5 In5 In2 84.77(7) 15_665 11_576
In5 In5 In1 84.06(8) 15_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 In2 2.7949(15) .
Ir1 In1 2.7397(17) .
Ir1 In3 2.6543(15) 6_565
Ir1 In3 2.6543(15) 11_566
Ir1 In3 2.6592(17) .
Ir1 In3 2.6592(17) 15_665
Ir1 In4 2.6283(11) .
Ir1 In5 2.909(2) .
Ir1 In5 2.909(2) 15_665
In2 Ir1 2.7949(15) 2_665
In2 In3 3.315(2) 12_766
In2 In3 3.315(2) 6_565
In2 In3 3.315(2) 11_566
In2 In3 3.315(2) 5_545
In2 In4 3.067(3) 9_665
In2 In4 3.067(3) .
In2 In5 3.262(4) 11_566
In2 In5 3.262(4) 3_654
In2 In5 3.262(4) 13_675
In2 In5 3.262(4) 5_545
In1 Ir1 2.7397(17) 10_556
In1 In1 2.689(6) 9_666
In1 In3 3.1730(16) 13_676
In1 In3 3.1730(16) 4_455
In1 In3 3.1730(16) 6_565
In1 In3 3.1730(16) 11_566
In1 In5 2.880(5) 15_665
In1 In5 2.880(5) .
In3 Ir1 2.6543(15) 12_666
In3 In2 3.315(2) 11_576
In3 In1 3.1730(16) 3_554
In3 In3 3.110(2) 11_566
In3 In3 3.110(2) 12_666
In3 In4 3.277(3) .
In3 S1 2.8487(16) .
In4 Ir1 2.6283(11) 10
In4 In2 3.067(3) 9_665
In4 In3 3.277(3) 10
In4 In3 3.277(3) 8_665
In4 In3 3.277(3) 15_665
S1 In3 2.8487(16) 9_565
S1 In3 2.8487(16) 10
S1 In3 2.8487(16) 2_565
In5 Ir1 2.909(2) 10_556
In5 In2 3.262(4) 3
In5 In2 3.262(4) 11_576
In5 In5 0.596(8) 15_665
