#------------------------------------------------------------------------------
#$Date: 2019-11-26 06:00:34 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242778 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/29/4132903.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_4132903
loop_
_publ_author_name
'Yang, Huajun'
'Zhang, Jiaxu'
'Luo, Min'
'Wang, Wei'
'Lin, Haiping'
'Li, Youyong'
'Li, Dongsheng'
'Feng, Pingyun'
'Wu, Tao'
_publ_section_title
;
 The Largest Supertetrahedral Oxychalcogenide Nanocluster and Its Unique
 Assembly.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11189
_journal_page_last               11192
_journal_paper_doi               10.1021/jacs.8b07349
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'In136 S216'
_chemical_formula_weight         22540.47
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   29.569(2)
_cell_length_b                   29.569(2)
_cell_length_c                   54.901(8)
_cell_measurement_reflns_used    4172
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.766
_cell_measurement_theta_min      2.304
_cell_volume                     48001(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1290
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            53624
_diffrn_reflns_theta_full        20.87
_diffrn_reflns_theta_max         20.87
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    3.669
_exptl_crystal_colour            coreless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             37584
_refine_diff_density_max         3.686
_refine_diff_density_min         -3.590
_refine_diff_density_rms         0.582
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         6336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.2039
_refine_ls_R_factor_gt           0.1061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1868P)²+9405.5029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3201
_refine_ls_wR_factor_ref         0.4106
_reflns_number_gt                3016
_reflns_number_total             6336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b07349_si_006.cif
_cod_data_source_block           IS-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        48002(9)
_cod_original_sg_symbol_H-M      'I41/a c d'
_cod_database_code               4132903
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
In1 In 1.01698(9) 0.56133(8) 0.12524(5) 0.0357(8) Uani 1 1 d .
In2 In 0.83036(9) 0.54791(10) 0.22552(5) 0.0435(9) Uani 1 1 d .
In3 In 0.91414(9) 0.64889(9) 0.22720(4) 0.0405(9) Uani 1 1 d .
In4 In 1.00849(11) 0.65783(11) 0.17493(6) 0.0596(10) Uani 1 1 d .
In5 In 1.0000 0.7500 0.22698(6) 0.0358(10) Uani 1 2 d S
In6 In 0.92346(9) 0.55271(9) 0.17558(5) 0.0392(8) Uani 1 1 d .
In7 In 1.00874(13) 0.65717(12) 0.07529(6) 0.0757(12) Uani 1 1 d .
In8 In 0.91668(12) 0.64911(12) 0.12501(6) 0.0716(11) Uani 1 1 d .
In9 In 0.81883(9) 0.63986(9) 0.17520(5) 0.0405(9) Uani 1 1 d .
S10 S 0.8708(3) 0.5952(3) 0.14881(16) 0.035(2) Uani 1 1 d .
S11 S 0.9686(3) 0.6040(3) 0.20212(15) 0.035(2) Uani 1 1 d .
S12 S 1.0542(3) 0.7055(3) 0.20220(15) 0.032(2) Uani 1 1 d .
S14 S 0.9636(3) 0.6024(3) 0.09833(15) 0.031(2) Uani 1 1 d .
S15 S 0.9753(4) 0.5087(3) 0.15083(17) 0.046(3) Uani 1 1 d .
S16 S 0.9585(3) 0.7004(3) 0.14957(15) 0.033(2) Uani 1 1 d .
S17 S 1.0686(4) 0.5162(3) 0.10087(18) 0.050(3) Uani 1 1 d .
S18 S 0.8608(3) 0.6934(3) 0.20201(16) 0.036(2) Uani 1 1 d .
S19 S 1.0623(3) 0.6119(3) 0.15158(15) 0.031(2) Uani 1 1 d .
S20 S 0.8737(4) 0.5978(4) 0.25310(16) 0.050(3) Uani 1 1 d .
S21 S 0.7750(4) 0.5886(4) 0.20002(18) 0.056(3) Uani 1 1 d .
S22 S 0.9576(3) 0.6993(4) 0.25335(16) 0.047(3) Uani 1 1 d .
S23 S 0.7809(5) 0.5000 0.2500 0.049(4) Uani 1 2 d S
S24 S 0.8825(4) 0.5009(3) 0.20143(18) 0.053(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
In In -0.7276 1.3100 '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
S17 In1 S15 106.6(3) . .
S17 In1 S14 109.9(3) . .
S15 In1 S14 109.6(3) . .
S17 In1 S19 108.3(3) . .
S15 In1 S19 108.9(3) . .
S14 In1 S19 113.4(3) . .
S23 In2 S24 110.1(3) . .
S23 In2 S20 108.7(3) . .
S24 In2 S20 110.0(4) . .
S23 In2 S21 101.4(4) . .
S24 In2 S21 112.7(4) . .
S20 In2 S21 113.6(4) . .
S20 In3 S22 107.4(3) . .
S20 In3 S18 110.4(3) . .
S22 In3 S18 109.9(3) . .
S20 In3 S11 108.3(3) . .
S22 In3 S11 108.0(3) . .
S18 In3 S11 112.7(3) . .
S16 In4 S19 112.8(3) . .
S16 In4 S12 113.2(3) . .
S19 In4 S12 106.1(3) . .
S16 In4 S11 113.3(3) . .
S19 In4 S11 105.6(3) . .
S12 In4 S11 105.2(3) . .
S22 In5 S22 107.0(5) . 10_664
S22 In5 S12 108.7(3) . 10_664
S22 In5 S12 109.4(3) 10_664 10_664
S22 In5 S12 109.4(3) . .
S22 In5 S12 108.7(3) 10_664 .
S12 In5 S12 113.5(4) 10_664 .
S24 In6 S15 107.8(4) . .
S24 In6 S10 110.8(3) . .
S15 In6 S10 109.6(3) . .
S24 In6 S11 108.2(3) . .
S15 In6 S11 108.4(3) . .
S10 In6 S11 112.0(3) . .
S16 In7 S14 113.5(3) 20_756 .
S16 In7 S12 112.6(3) 20_756 27_575
S14 In7 S12 105.9(3) . 27_575
S16 In7 S18 114.5(3) 20_756 20_756
S14 In7 S18 104.9(3) . 20_756
S12 In7 S18 104.5(3) 27_575 20_756
S16 In8 S14 113.9(3) . .
S16 In8 S19 112.6(3) . 27_575
S14 In8 S19 106.2(3) . 27_575
S16 In8 S10 113.4(3) . .
S14 In8 S10 105.3(3) . .
S19 In8 S10 104.6(3) 27_575 .
S21 In9 S17 107.7(3) . 27_575
S21 In9 S10 109.1(4) . .
S17 In9 S10 108.6(3) 27_575 .
S21 In9 S18 109.4(3) . .
S17 In9 S18 110.0(4) 27_575 .
S10 In9 S18 111.9(3) . .
In8 S10 In6 107.2(4) . .
In8 S10 In9 107.7(4) . .
In6 S10 In9 108.1(3) . .
In4 S11 In6 107.0(3) . .
In4 S11 In3 107.3(4) . .
In6 S11 In3 107.4(3) . .
In4 S12 In7 104.4(3) . 20_756
In4 S12 In5 106.4(3) . .
In7 S12 In5 107.2(4) 20_756 .
In7 S14 In8 104.2(3) . .
In7 S14 In1 106.6(4) . .
In8 S14 In1 106.3(3) . .
In6 S15 In1 107.5(4) . .
In8 S16 In7 108.7(4) . 27_575
In8 S16 In4 108.5(4) . .
In7 S16 In4 108.9(3) 27_575 .
In1 S17 In9 106.8(4) . 20_756
In7 S18 In3 106.8(4) 27_575 .
In7 S18 In9 106.3(3) 27_575 .
In3 S18 In9 108.0(4) . .
In4 S19 In8 104.3(3) . 20_756
In4 S19 In1 106.7(3) . .
In8 S19 In1 107.6(3) 20_756 .
In3 S20 In2 105.8(3) . .
In9 S21 In2 105.7(4) . .
In3 S22 In5 107.4(3) . .
In2 S23 In2 106.3(5) . 6_565
In6 S24 In2 105.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 S17 2.428(10) .
In1 S15 2.432(9) .
In1 S14 2.479(9) .
In1 S19 2.476(10) .
In2 S23 2.440(9) .
In2 S24 2.461(11) .
In2 S20 2.471(11) .
In2 S21 2.467(10) .
In3 S20 2.395(10) .
In3 S22 2.435(11) .
In3 S18 2.478(9) .
In3 S11 2.500(10) .
In4 S16 2.388(9) .
In4 S19 2.454(9) .
In4 S12 2.461(9) .
In4 S11 2.479(9) .
In5 S22 2.433(10) .
In5 S22 2.433(10) 10_664
In5 S12 2.481(9) 10_664
In5 S12 2.481(9) .
In6 S24 2.415(10) .
In6 S15 2.427(10) .
In6 S10 2.482(9) .
In6 S11 2.493(10) .
In7 S16 2.382(9) 20_756
In7 S14 2.449(9) .
In7 S12 2.462(9) 27_575
In7 S18 2.476(9) 20_756
In8 S16 2.376(10) .
In8 S14 2.446(9) .
In8 S19 2.460(9) 27_575
In8 S10 2.467(9) .
In9 S21 2.415(10) .
In9 S17 2.445(10) 27_575
In9 S10 2.492(10) .
In9 S18 2.493(10) .
S12 In7 2.462(10) 20_756
S16 In7 2.382(9) 27_575
S17 In9 2.445(10) 20_756
S18 In7 2.476(9) 27_575
S19 In8 2.460(9) 20_756
S23 In2 2.440(9) 6_565
