#------------------------------------------------------------------------------
#$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, I\~nigo'
'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 '\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_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)
;
_shelx_res_file
;
jfk_2_42b_200k_0m.res created by SHELXL-2014/7
TITL jfk_2_42b_200k_0m_a.res in P4(2)/mnm
REM Old TITL JFK_2_42b_200K_0m in P4(2)/mnm
REM SHELXT solution in P4(2)/mnm
REM R1 0.394, Rweak 0.019, Alpha 0.036, Orientation as input
REM Formula found by SHELXT: S In8 Ir2
CELL 0.71073 9.8937 9.8937 10.0991 90 90 90
ZERR 4 0.0016 0.0016 0.0017 0 0 0
LATT 1
SYMM -X,-Y,+Z
SYMM 0.5-Y,0.5+X,0.5+Z
SYMM 0.5+Y,0.5-X,0.5+Z
SYMM 0.5-X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SYMM +Y,+X,-Z
SYMM -Y,-X,-Z
SFAC In Ir S
UNIT 32 8 4
L.S. 10
PLAN 5
SIZE 0.043 0.051 0.091
TEMP -73.14
list 4
fmap 2
acta
REM
REM
REM
WGHT 0.000000 240.685715
EXTI 0.000937
FVAR 0.10860
IR1 2 0.312339 0.687661 0.260201 10.50000 0.00411 0.00411 =
0.00363 0.00055 -0.00055 -0.00014
IN2 1 0.500000 0.500000 0.165390 10.25000 0.00966 0.00966 =
0.00791 0.00000 0.00000 0.00345
IN1 1 0.403897 0.596103 0.500000 10.25000 0.01042 0.01042 =
0.00403 0.00000 0.00000 0.00496
IN3 1 0.052208 0.701104 0.195284 11.00000 0.00377 0.01076 =
0.01825 0.00248 -0.00048 0.00247
IN4 1 0.316140 0.683860 0.000000 10.25000 0.02067 0.02067 =
0.00386 0.00000 0.00000 0.00779
S1 3 0.000000 0.500000 0.000000 10.25000 0.12985 0.01652 =
0.00765 0.00000 0.00000 -0.00685
IN5 1 0.177866 0.779561 0.500000 10.25000 0.01381 0.01212 =
0.00435 0.00000 0.00000 0.00812
HKLF 4
REM jfk_2_42b_200k_0m_a.res in P4(2)/mnm
REM R1 = 0.0551 for 804 Fo > 4sig(Fo) and 0.0561 for all 821 data
REM 39 parameters refined using 0 restraints
END
WGHT 0.0000 240.5784
REM Highest difference peak 4.518, deepest hole -4.619, 1-sigma level 0.819
Q1 1 0.4377 0.4377 0.5000 10.25000 0.05 4.52
Q2 1 0.2345 0.7655 0.0000 10.25000 0.05 3.96
Q3 1 0.2698 0.6614 0.5000 10.50000 0.05 3.68
Q4 1 0.0596 0.3512 0.0000 10.50000 0.05 2.94
Q5 1 0.5334 0.5334 0.2786 10.50000 0.05 2.93
;
_shelx_res_checksum 70526
_shelx_hkl_file
;
-1 0 0 2.10 1.30
-1 0 0 1.00 1.10
0 1 0 4.00 1.20
1 0 0 2.30 1.10
1 0 0 3.80 1.30
1 0 0 1.20 1.20
-1 0 0 2.20 1.00
-1 0 0 3.60 1.20
1 1 0 318.37 20.20
-1 1 0 300.27 20.20
-1 1 0 320.57 20.80
-1 -1 0 318.67 20.10
-1 1 0 324.57 20.40
-1 1 0 369.76 20.30
1 1 0 317.37 20.20
1 -1 0 325.87 20.90
-1 1 0 322.17 20.80
-1 2 0 1129.59 74.49
-1 2 0 1146.59 74.39
-1 2 0 1212.48 75.29
-1 2 0 1226.58 74.79
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2 1 0 1281.37 75.39
-2 -1 0 1263.07 74.89
2 1 0 1197.08 75.39
2 1 0 1241.38 74.59
-1 2 0 1219.08 75.29
-2 0 0 1518.45 89.79
0 2 0 1469.45 89.29
-2 0 0 1527.45 89.79
2 0 0 1551.34 90.69
-2 0 0 1521.35 90.59
0 2 0 1386.26 89.29
2 0 0 1335.47 90.39
-2 1 0 1277.67 79.59
-2 1 0 1387.36 79.59
2 -1 0 1290.17 80.59
2 -1 0 1362.96 80.49
-1 -2 0 1299.47 79.19
-2 1 0 1329.17 80.39
-2 1 0 1320.57 80.49
1 2 0 1249.88 78.69
1 2 0 1192.78 78.59
-2 2 0 621.04 41.10
-2 -2 0 647.14 40.90
2 2 0 677.13 41.20
2 2 0 660.53 41.10
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-2 2 0 651.33 42.30
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-2 3 0 930.81 57.39
-2 3 0 971.70 59.09
3 2 0 908.31 56.89
-2 3 0 924.11 58.99
3 2 0 965.70 58.69
-2 3 0 918.01 57.89
-3 -2 0 943.51 57.39
3 2 0 946.51 58.39
-3 -2 0 922.41 57.69
-2 3 0 883.61 57.39
-1 3 0 10.90 3.20
3 1 0 9.30 3.40
3 1 0 7.70 2.50
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3 1 0 7.60 4.20
0 3 0 15.20 2.40
-3 0 0 11.00 3.40
-3 0 0 7.20 3.00
3 0 0 7.30 4.50
-3 0 0 12.70 3.20
3 0 0 11.40 3.80
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-3 1 0 7.90 3.30
-3 1 0 4.10 2.70
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-3 2 0 955.10 57.79
-3 3 0 8773.32 550.44
3 3 0 9069.29 550.64
-3 3 0 9188.58 552.34
-3 3 0 9999.00 550.74
-3 -3 0 9294.27 550.34
-3 3 0 8713.83 552.14
3 3 0 8573.54 550.54
-3 3 0 9244.98 550.94
-3 4 0 409.26 27.90
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-3 4 0 384.16 25.50
-3 4 0 376.76 28.10
-3 4 0 384.76 26.30
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4 2 0 230.88 19.70
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4 1 0 6095.49 367.86
4 1 0 6133.29 366.16
-1 4 0 5935.51 366.46
0 4 0 881.41 51.79
4 0 0 851.51 54.79
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4 0 0 837.62 54.19
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4 -1 0 5794.42 355.06
-4 1 0 5597.24 353.26
-4 1 0 6022.30 355.16
4 -2 0 291.47 22.40
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-4 2 0 248.38 18.20
-4 2 0 272.47 18.50
-4 2 0 263.37 20.10
-2 -4 0 249.58 17.40
2 4 0 243.48 16.50
-4 2 0 257.47 18.20
3 4 0 379.66 25.90
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3 4 0 378.26 26.00
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4 4 0 544.45 37.40
-4 4 0 601.94 37.40
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-4 5 0 22.30 6.20
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5 4 0 20.30 4.60
-3 5 0 3312.97 209.98
5 3 0 3506.15 209.78
5 3 0 3078.59 206.48
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5 2 0 50.89 7.70
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5 1 0 39.70 6.60
5 1 0 61.09 9.40
-5 -1 0 49.60 5.90
-1 5 0 38.20 5.40
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5 0 0 46.90 8.40
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0 5 0 80.59 6.30
5 0 0 58.79 9.90
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3 5 0 3602.64 210.08
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5 -3 0 3667.83 214.88
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4 5 0 22.70 4.00
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-5 5 0 5307.27 326.07
5 5 0 5233.78 325.67
-5 -5 0 5322.17 324.67
-5 5 0 5344.07 328.57
5 5 0 5411.06 325.67
-5 5 0 5311.17 325.17
-5 5 0 5702.63 325.57
-6 -5 0 76.09 8.50
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6 3 0 357.26 22.60
6 3 0 318.07 25.40
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6 2 0 73.09 7.10
-2 6 0 52.49 7.50
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7 6 0 1007.20 65.39
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7 1 0 290.47 28.20
-1 7 0 317.37 23.40
7 1 0 338.17 26.80
7 0 0 3.50 8.40
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0 7 0 13.30 3.20
7 0 0 14.20 5.80
0 7 0 10.50 4.00
-7 0 0 0.60 3.90
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-7 1 0 341.87 24.50
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-7 3 0 1057.39 66.19
-7 3 0 964.20 66.19
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-7 3 0 1131.79 66.49
-7 4 0 5734.73 347.47
4 7 0 5535.65 340.67
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4 7 0 5432.56 340.87
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5 7 0 59.09 6.90
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6 7 0 1035.10 64.29
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7 7 0 48.80 10.10
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7 7 0 59.39 8.70
-7 -7 0 53.89 7.90
-7 7 0 45.80 8.10
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3 8 9 232.08 37.00
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0 -1 14 10.00 11.60
1 1 14 13.60 11.20
-1 1 14 11.20 12.60
-1 -1 14 4.00 10.60
1 -1 14 2.60 10.00
1 -1 14 14.50 11.30
-1 1 14 -6.30 11.30
-1 -1 14 8.40 11.70
1 1 14 2.80 10.70
2 1 14 61.49 15.10
1 -2 14 39.10 13.90
1 -2 14 43.70 14.80
-2 -1 14 43.00 15.40
-2 -1 14 46.30 15.10
-1 2 14 61.79 16.40
0 2 14 46.90 14.90
2 0 14 27.50 12.90
2 0 14 37.60 13.30
0 -2 14 33.40 13.00
-2 0 14 25.20 14.50
-2 0 14 4.40 12.20
0 -2 14 40.80 14.90
-2 1 14 38.50 16.00
-2 1 14 43.20 16.20
-1 -2 14 60.09 17.20
-1 -2 14 87.79 18.20
1 2 14 55.99 15.60
2 -1 14 87.59 17.30
2 -1 14 86.39 17.10
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 25061
_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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.0041(3) 0.0041(3) 0.0036(5) 0.0005(2) -0.0005(2) -0.0001(3)
In2 0.0097(8) 0.0097(8) 0.0079(12) 0.000 0.000 0.0034(10)
In1 0.0104(8) 0.0104(8) 0.0040(12) 0.000 0.000 0.0050(10)
In3 0.0038(6) 0.0108(7) 0.0183(8) 0.0025(6) -0.0005(5) 0.0025(5)
In4 0.0207(10) 0.0207(10) 0.0039(12) 0.000 0.000 0.0078(13)
S1 0.13(2) 0.017(7) 0.008(6) 0.000 0.000 -0.007(9)
In5 0.014(2) 0.012(2) 0.0044(14) 0.000 0.000 0.0081(19)
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