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#$Date: 2021-06-14 10:40:34 +0300 (Mon, 14 Jun 2021) $
#$Revision: 266424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/33/1563380.cif $
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#
# 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.
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data_1563380
loop_
_publ_author_name
'Quiroga-González, E.'
'Kienle, L.'
'Näther, C.'
'Chakravadhanula, V.S.K.'
'Lühmann, H.'
'Bensch, W.'
_publ_section_title
;
 Zero- and one-dimensional thioindates synthesized under solvothermal
 conditions yielding α-In2S3, β-In2S3 or MgIn2S4 as thermal
 decomposition products
;
_journal_issue                   12
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2805
_journal_page_last               2812
_journal_paper_doi               10.1016/j.jssc.2010.09.024
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'C8 H32 Cl2 In2 N8 S2'
_chemical_formula_weight         605.08
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.763(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4859(3)
_cell_length_b                   11.1962(9)
_cell_length_c                   14.2509(8)
_cell_measurement_temperature    170(2)
_cell_volume                     1032.63(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9459
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    2.702
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.6462
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0073(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0395P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                2184
_reflns_number_total             2423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-2805.CIF
_cod_data_source_block           eq57b
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1563380
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
In1 In 0.14170(2) 0.610133(11) 0.555097(9) 0.00725(7) Uani 1 1 d . . .
S1 S 0.20547(8) 0.39271(4) 0.52775(4) 0.01115(12) Uani 1 1 d . . .
Cl1 Cl 0.67613(9) 0.86645(5) 0.70046(4) 0.01960(12) Uani 1 1 d . . .
N1 N 0.3140(3) 0.69497(15) 0.43509(11) 0.0117(3) Uani 1 1 d . . .
H1N H 0.4401 0.6582 0.4319 0.014 Uiso 1 1 calc R . .
H2N H 0.2392 0.6820 0.3789 0.014 Uiso 1 1 calc R . .
C1 C 0.3462(3) 0.8248(2) 0.44823(15) 0.0177(4) Uani 1 1 d . . .
H1A H 0.3637 0.8629 0.3866 0.021 Uiso 1 1 calc R . .
H1B H 0.4738 0.8388 0.4888 0.021 Uiso 1 1 calc R . .
C2 C 0.1646(4) 0.88022(18) 0.49280(17) 0.0179(5) Uani 1 1 d . . .
H2A H 0.1892 0.9668 0.5024 0.021 Uiso 1 1 calc R . .
H2B H 0.0382 0.8703 0.4507 0.021 Uiso 1 1 calc R . .
N2 N 0.1360(3) 0.82226(15) 0.58392(13) 0.0141(3) Uani 1 1 d . . .
H3N H 0.0118 0.8446 0.6063 0.017 Uiso 1 1 calc R . .
H4N H 0.2407 0.8435 0.6274 0.017 Uiso 1 1 calc R . .
N11 N 0.4497(3) 0.61579(14) 0.64726(13) 0.0110(4) Uani 1 1 d . . .
H3NA H 0.5497 0.5724 0.6196 0.013 Uiso 1 1 calc R . .
H4NA H 0.4950 0.6933 0.6548 0.013 Uiso 1 1 calc R . .
C11 C 0.4070(3) 0.5635(2) 0.73893(15) 0.0181(4) Uani 1 1 d . . .
H11A H 0.5289 0.5733 0.7838 0.022 Uiso 1 1 calc R . .
H11B H 0.3784 0.4770 0.7316 0.022 Uiso 1 1 calc R . .
C12 C 0.2215(4) 0.6257(2) 0.77656(16) 0.0175(4) Uani 1 1 d . . .
H12A H 0.1923 0.5914 0.8384 0.021 Uiso 1 1 calc R . .
H12B H 0.2512 0.7118 0.7852 0.021 Uiso 1 1 calc R . .
N12 N 0.0393(3) 0.60957(14) 0.70900(12) 0.0120(4) Uani 1 1 d . . .
H5N H -0.0537 0.6703 0.7164 0.014 Uiso 1 1 calc R . .
H6N H -0.0249 0.5384 0.7209 0.014 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
N1 In1 N11 88.14(6) . .
N1 In1 N12 151.56(6) . .
N11 In1 N12 75.84(7) . .
N1 In1 N2 74.60(6) . .
N11 In1 N2 84.20(6) . .
N12 In1 N2 80.44(6) . .
N1 In1 S1 96.97(4) . 3_566
N11 In1 S1 173.96(5) . 3_566
N12 In1 S1 98.18(5) . 3_566
N2 In1 S1 94.03(4) . 3_566
N1 In1 S1 101.06(4) . .
N11 In1 S1 88.27(4) . .
N12 In1 S1 101.76(4) . .
N2 In1 S1 171.39(5) . .
S1 In1 S1 93.882(15) 3_566 .
In1 S1 In1 86.118(15) 3_566 .
C1 N1 In1 112.47(12) . .
C1 N1 H1N 109.1 . .
In1 N1 H1N 109.1 . .
C1 N1 H2N 109.1 . .
In1 N1 H2N 109.1 . .
H1N N1 H2N 107.8 . .
N1 C1 C2 110.46(17) . .
N1 C1 H1A 109.6 . .
C2 C1 H1A 109.6 . .
N1 C1 H1B 109.6 . .
C2 C1 H1B 109.6 . .
H1A C1 H1B 108.1 . .
N2 C2 C1 109.70(17) . .
N2 C2 H2A 109.7 . .
C1 C2 H2A 109.7 . .
N2 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
C2 N2 In1 106.22(13) . .
C2 N2 H3N 110.5 . .
In1 N2 H3N 110.5 . .
C2 N2 H4N 110.5 . .
In1 N2 H4N 110.5 . .
H3N N2 H4N 108.7 . .
C11 N11 In1 106.62(13) . .
C11 N11 H3NA 110.4 . .
In1 N11 H3NA 110.4 . .
C11 N11 H4NA 110.4 . .
In1 N11 H4NA 110.4 . .
H3NA N11 H4NA 108.6 . .
N11 C11 C12 109.28(17) . .
N11 C11 H11A 109.8 . .
C12 C11 H11A 109.8 . .
N11 C11 H11B 109.8 . .
C12 C11 H11B 109.8 . .
H11A C11 H11B 108.3 . .
N12 C12 C11 109.31(17) . .
N12 C12 H12A 109.8 . .
C11 C12 H12A 109.8 . .
N12 C12 H12B 109.8 . .
C11 C12 H12B 109.8 . .
H12A C12 H12B 108.3 . .
C12 N12 In1 110.21(13) . .
C12 N12 H5N 109.6 . .
In1 N12 H5N 109.6 . .
C12 N12 H6N 109.6 . .
In1 N12 H6N 109.6 . .
H5N N12 H6N 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 N1 2.3078(17) .
In1 N11 2.3184(18) .
In1 N12 2.3330(18) .
In1 N2 2.4110(17) .
In1 S1 2.4731(5) 3_566
In1 S1 2.5040(5) .
S1 In1 2.4731(5) 3_566
N1 C1 1.479(3) .
N1 H1N 0.9200 .
N1 H2N 0.9200 .
C1 C2 1.508(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N2 1.474(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
N2 H3N 0.9200 .
N2 H4N 0.9200 .
N11 C11 1.475(3) .
N11 H3NA 0.9200 .
N11 H4NA 0.9200 .
C11 C12 1.518(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N12 1.486(3) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
N12 H5N 0.9200 .
N12 H6N 0.9200 .
