#------------------------------------------------------------------------------
#$Date: 2021-11-15 12:18:10 +0200 (Mon, 15 Nov 2021) $
#$Revision: 270656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565223.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_1565223
loop_
_publ_author_name
'Park, Joo-Hyun'
'Chung, Taek-Mo'
'Park, Bo Keun'
'Kim, Chang Gyoun'
_publ_section_title
;
 Indium complexes with aminothiolate ligands as single precursors for
 indium chalcogenides
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119504
_journal_paper_doi               10.1016/j.ica.2020.119504
_journal_volume                  505
_journal_year                    2020
_chemical_formula_sum            'C12 H28 Cl In N2 S2'
_chemical_formula_weight         414.75
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5590(2)
_cell_length_b                   11.0940(2)
_cell_length_c                   15.2071(2)
_cell_measurement_reflns_used    8008
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.66
_cell_volume                     1781.38(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8003
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  0.8093
_exptl_absorpt_correction_T_min  0.6386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.178(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0127
_refine_ls_R_factor_gt           0.0126
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0144P)²+0.2457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0312
_refine_ls_wR_factor_ref         0.0312
_reflns_number_gt                3330
_reflns_number_total             3354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-505-119504.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1565223
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
In In 0.173674(11) 0.283446(11) 0.767747(7) 0.01130(4) Uani 1 1 d . . .
Cl Cl 0.25372(5) 0.48080(4) 0.80672(3) 0.01969(10) Uani 1 1 d . . .
S1 S 0.10922(4) 0.27106(4) 0.61483(3) 0.01584(9) Uani 1 1 d . . .
S2 S 0.18002(5) 0.14015(4) 0.88879(3) 0.01826(10) Uani 1 1 d . . .
N1 N 0.37466(13) 0.20820(14) 0.70890(9) 0.0131(3) Uani 1 1 d . . .
N2 N -0.03979(15) 0.31887(13) 0.81954(9) 0.0137(3) Uani 1 1 d . . .
C1 C 0.26819(17) 0.27300(19) 0.56379(11) 0.0171(4) Uani 1 1 d . . .
C2 C 0.35634(17) 0.18661(16) 0.61297(12) 0.0157(4) Uani 1 1 d . . .
H2A H 0.3232 0.1038 0.6054 0.019 Uiso 1 1 calc R . .
H2B H 0.4405 0.1896 0.5843 0.019 Uiso 1 1 calc R . .
C3 C 0.25308(19) 0.2217(2) 0.47117(12) 0.0294(5) Uani 1 1 d . . .
H3A H 0.3355 0.2213 0.4415 0.044 Uiso 1 1 calc R . .
H3B H 0.1936 0.2717 0.4378 0.044 Uiso 1 1 calc R . .
H3C H 0.2205 0.1391 0.4748 0.044 Uiso 1 1 calc R . .
C4 C 0.3171(2) 0.40271(17) 0.55787(13) 0.0257(4) Uani 1 1 d . . .
H4A H 0.4013 0.4030 0.5307 0.038 Uiso 1 1 calc R . .
H4B H 0.3225 0.4373 0.6171 0.038 Uiso 1 1 calc R . .
H4C H 0.2589 0.4509 0.5220 0.038 Uiso 1 1 calc R . .
C5 C 0.48210(16) 0.29069(18) 0.72514(13) 0.0208(4) Uani 1 1 d . . .
H5A H 0.5596 0.2561 0.7002 0.031 Uiso 1 1 calc R . .
H5B H 0.4930 0.3019 0.7886 0.031 Uiso 1 1 calc R . .
H5C H 0.4650 0.3687 0.6974 0.031 Uiso 1 1 calc R . .
C6 C 0.40639(19) 0.09168(16) 0.75061(12) 0.0215(4) Uani 1 1 d . . .
H6A H 0.4868 0.0619 0.7269 0.032 Uiso 1 1 calc R . .
H6B H 0.3392 0.0331 0.7383 0.032 Uiso 1 1 calc R . .
H6C H 0.4142 0.1028 0.8143 0.032 Uiso 1 1 calc R . .
C7 C 0.04317(17) 0.19715(17) 0.95192(12) 0.0163(4) Uani 1 1 d . . .
C8 C -0.06613(16) 0.22790(18) 0.88895(11) 0.0167(4) Uani 1 1 d . . .
H8A H -0.0935 0.1525 0.8598 0.020 Uiso 1 1 calc R . .
H8B H -0.1384 0.2571 0.9246 0.020 Uiso 1 1 calc R . .
C9 C 0.08245(18) 0.30244(18) 1.01021(12) 0.0214(4) Uani 1 1 d . . .
H9A H 0.0087 0.3316 1.0431 0.032 Uiso 1 1 calc R . .
H9B H 0.1159 0.3677 0.9735 0.032 Uiso 1 1 calc R . .
H9C H 0.1480 0.2758 1.0515 0.032 Uiso 1 1 calc R . .
C10 C -0.0037(2) 0.09345(19) 1.00955(13) 0.0244(5) Uani 1 1 d . . .
H10A H -0.0764 0.1205 1.0444 0.037 Uiso 1 1 calc R . .
H10B H 0.0645 0.0677 1.0491 0.037 Uiso 1 1 calc R . .
H10C H -0.0291 0.0257 0.9722 0.037 Uiso 1 1 calc R . .
C11 C -0.05941(18) 0.44392(16) 0.85124(13) 0.0194(4) Uani 1 1 d . . .
H11A H -0.1470 0.4534 0.8713 0.029 Uiso 1 1 calc R . .
H11B H -0.0427 0.5007 0.8032 0.029 Uiso 1 1 calc R . .
H11C H -0.0014 0.4604 0.9001 0.029 Uiso 1 1 calc R . .
C12 C -0.13138(17) 0.29882(19) 0.74682(12) 0.0203(4) Uani 1 1 d . . .
H12A H -0.2176 0.3134 0.7682 0.030 Uiso 1 1 calc R . .
H12B H -0.1244 0.2155 0.7259 0.030 Uiso 1 1 calc R . .
H12C H -0.1126 0.3543 0.6984 0.030 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N2 In Cl 95.66(4) . .
N2 In S1 93.43(4) . .
Cl In S1 112.564(17) . .
N2 In S2 83.43(4) . .
Cl In S2 113.338(17) . .
S1 In S2 134.079(17) . .
N2 In N1 168.87(5) . .
Cl In N1 95.46(4) . .
S1 In N1 82.74(3) . .
S2 In N1 91.71(4) . .
C1 S1 In 98.45(6) . .
C7 S2 In 98.51(6) . .
C5 N1 C6 107.20(14) . .
C5 N1 C2 111.25(14) . .
C6 N1 C2 107.98(14) . .
C5 N1 In 113.13(11) . .
C6 N1 In 109.73(11) . .
C2 N1 In 107.44(10) . .
C11 N2 C12 106.92(15) . .
C11 N2 C8 112.21(14) . .
C12 N2 C8 107.76(14) . .
C11 N2 In 112.82(11) . .
C12 N2 In 109.86(10) . .
C8 N2 In 107.17(10) . .
C3 C1 C2 106.29(16) . .
C3 C1 C4 109.35(16) . .
C2 C1 C4 114.31(16) . .
C3 C1 S1 106.73(13) . .
C2 C1 S1 109.84(12) . .
C4 C1 S1 109.99(13) . .
N1 C2 C1 117.15(14) . .
N1 C2 H2A 108.0 . .
C1 C2 H2A 108.0 . .
N1 C2 H2B 108.0 . .
C1 C2 H2B 108.0 . .
H2A C2 H2B 107.3 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1 C5 H5A 109.5 . .
N1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N1 C6 H6A 109.5 . .
N1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C9 C7 C10 109.36(16) . .
C9 C7 C8 113.35(15) . .
C10 C7 C8 106.33(15) . .
C9 C7 S2 110.61(13) . .
C10 C7 S2 107.07(13) . .
C8 C7 S2 109.85(12) . .
N2 C8 C7 116.88(15) . .
N2 C8 H8A 108.1 . .
C7 C8 H8A 108.1 . .
N2 C8 H8B 108.1 . .
C7 C8 H8B 108.1 . .
H8A C8 H8B 107.3 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N2 C11 H11A 109.5 . .
N2 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N2 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N2 C12 H12A 109.5 . .
N2 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N2 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In N2 2.4197(15) .
In Cl 2.4205(5) .
In S1 2.4269(4) .
In S2 2.4331(4) .
In N1 2.4498(14) .
S1 C1 1.8495(18) .
S2 C7 1.8465(19) .
N1 C5 1.478(2) .
N1 C6 1.478(2) .
N1 C2 1.491(2) .
N2 C11 1.483(2) .
N2 C12 1.486(2) .
N2 C8 1.487(2) .
C1 C3 1.528(3) .
C1 C2 1.531(3) .
C1 C4 1.532(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C9 1.524(3) .
C7 C10 1.528(3) .
C7 C8 1.538(2) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N2 In S1 C1 169.66(7) . . . .
Cl In S1 C1 72.08(7) . . . .
S2 In S1 C1 -106.17(7) . . . .
N1 In S1 C1 -20.84(8) . . . .
N2 In S2 C7 -17.53(7) . . . .
Cl In S2 C7 75.82(6) . . . .
S1 In S2 C7 -105.94(6) . . . .
N1 In S2 C7 172.51(7) . . . .
N2 In N1 C5 -169.3(2) . . . .
Cl In N1 C5 8.17(11) . . . .
S1 In N1 C5 120.28(11) . . . .
S2 In N1 C5 -105.47(11) . . . .
N2 In N1 C6 -49.6(3) . . . .
Cl In N1 C6 127.82(11) . . . .
S1 In N1 C6 -120.07(11) . . . .
S2 In N1 C6 14.18(11) . . . .
N2 In N1 C2 67.5(3) . . . .
Cl In N1 C2 -115.02(10) . . . .
S1 In N1 C2 -2.91(10) . . . .
S2 In N1 C2 131.34(10) . . . .
Cl In N2 C11 3.93(12) . . . .
S1 In N2 C11 -109.16(11) . . . .
S2 In N2 C11 116.84(12) . . . .
N1 In N2 C11 -178.6(2) . . . .
Cl In N2 C12 123.12(11) . . . .
S1 In N2 C12 10.03(11) . . . .
S2 In N2 C12 -123.97(12) . . . .
N1 In N2 C12 -59.4(3) . . . .
Cl In N2 C8 -120.08(10) . . . .
S1 In N2 C8 126.83(10) . . . .
S2 In N2 C8 -7.16(10) . . . .
N1 In N2 C8 57.4(3) . . . .
In S1 C1 C3 160.26(13) . . . .
In S1 C1 C2 45.43(13) . . . .
In S1 C1 C4 -81.23(13) . . . .
C5 N1 C2 C1 -89.67(18) . . . .
C6 N1 C2 C1 152.96(16) . . . .
In N1 C2 C1 34.66(17) . . . .
C3 C1 C2 N1 -172.92(15) . . . .
C4 C1 C2 N1 66.4(2) . . . .
S1 C1 C2 N1 -57.81(19) . . . .
In S2 C7 C9 -83.46(12) . . . .
In S2 C7 C10 157.46(12) . . . .
In S2 C7 C8 42.41(13) . . . .
C11 N2 C8 C7 -85.76(19) . . . .
C12 N2 C8 C7 156.79(16) . . . .
In N2 C8 C7 38.62(17) . . . .
C9 C7 C8 N2 65.7(2) . . . .
C10 C7 C8 N2 -174.17(15) . . . .
S2 C7 C8 N2 -58.64(18) . . . .
