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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/1/56/33/1563381.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.
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data_1563381
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            'C6 H24 In2 Mg N6 S4'
_chemical_formula_weight         562.51
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7196(7)
_cell_length_b                   15.1887(10)
_cell_length_c                   13.1473(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1940.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13834
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    2.833
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0285
_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)+(0.0525P)²+1.0696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                1082
_reflns_number_total             1239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-2805.CIF
_cod_data_source_block           eqd124a
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               1563381
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.5000 1.01094(2) 0.37649(2) 0.02586(15) Uani 1 2 d S . .
S1 S 0.5000 0.89269(11) 0.2500 0.0393(4) Uani 1 4 d S . .
S2 S 0.5000 1.13183(10) 0.2500 0.0287(3) Uani 1 4 d S . .
S3 S 0.69134(12) 1.0000 0.5000 0.0381(3) Uani 1 2 d S . .
Mg1 Mg 0.5000 0.60178(14) 0.2500 0.0291(5) Uani 1 4 d S . .
N1 N 0.6427(4) 0.4887(3) 0.2500 0.0410(10) Uani 1 2 d S . .
H1A H 0.6811 0.4830 0.1881 0.049 Uiso 0.50 1 calc PR . .
H1B H 0.7104 0.4982 0.2954 0.049 Uiso 0.50 1 calc PR . .
C1 C 0.5682(8) 0.4067(5) 0.2766(6) 0.048(3) Uani 0.50 1 d P . .
H1AA H 0.5546 0.4036 0.3496 0.058 Uiso 0.50 1 calc PR . .
H1BA H 0.6216 0.3559 0.2556 0.058 Uiso 0.50 1 calc PR . .
N2 N 0.5000 0.6149(3) 0.4185(4) 0.0462(11) Uani 1 2 d S . .
H2A H 0.4407 0.5762 0.4462 0.055 Uiso 0.50 1 calc PR . .
H2B H 0.5846 0.6038 0.4433 0.055 Uiso 0.50 1 calc PR . .
C2 C 0.4586(8) 0.7051(5) 0.4437(6) 0.048(2) Uani 0.50 1 d P . .
H2C H 0.5268 0.7470 0.4200 0.058 Uiso 0.50 1 calc PR . .
H2D H 0.4478 0.7119 0.5166 0.058 Uiso 0.50 1 calc PR . .
C3 C 0.3234(9) 0.7189(5) 0.3900(7) 0.0463(18) Uani 0.50 1 d P . .
H3A H 0.2545 0.6799 0.4186 0.056 Uiso 0.50 1 calc PR . .
H3B H 0.2928 0.7791 0.4000 0.056 Uiso 0.50 1 calc PR . .
N3 N 0.3389(5) 0.7009(4) 0.2794(4) 0.0379(18) Uani 0.50 1 d P . .
H3C H 0.3605 0.7513 0.2470 0.045 Uiso 0.50 1 calc SR . .
H3D H 0.2582 0.6815 0.2543 0.045 Uiso 0.50 1 calc PR . .
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'
Mg Mg 0.0486 0.0363 '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
S1 In1 S3 113.364(19) . .
S1 In1 S3 113.364(19) . 9_676
S3 In1 S3 97.45(4) . 9_676
S1 In1 S2 95.04(4) . .
S3 In1 S2 119.360(18) . .
S3 In1 S2 119.360(18) 9_676 .
S1 In1 In1 126.95(3) . 9_676
S3 In1 In1 48.726(18) . 9_676
S3 In1 In1 48.726(18) 9_676 9_676
S2 In1 In1 138.01(3) . 9_676
S1 In1 In1 47.20(3) . 10_556
S3 In1 In1 131.014(18) . 10_556
S3 In1 In1 131.014(18) 9_676 10_556
S2 In1 In1 47.83(2) . 10_556
In1 In1 In1 174.157(11) 9_676 10_556
In1 S1 In1 85.59(5) . 10_556
In1 S2 In1 84.33(5) 10_556 .
In1 S3 In1 82.55(4) . 9_676
N3 Mg1 N3 20.2(3) 12_655 3_655
N3 Mg1 N3 93.9(3) 12_655 10_556
N3 Mg1 N3 90.4(3) 3_655 10_556
N3 Mg1 N3 90.4(3) 12_655 .
N3 Mg1 N3 93.9(3) 3_655 .
N3 Mg1 N3 20.2(3) 10_556 .
N3 Mg1 N1 167.64(17) 12_655 3_655
N3 Mg1 N1 167.64(17) 3_655 3_655
N3 Mg1 N1 94.88(18) 10_556 3_655
N3 Mg1 N1 94.88(18) . 3_655
N3 Mg1 N1 94.88(18) 12_655 .
N3 Mg1 N1 94.88(18) 3_655 .
N3 Mg1 N1 167.64(17) 10_556 .
N3 Mg1 N1 167.64(17) . .
N1 Mg1 N1 77.8(2) 3_655 .
N3 Mg1 N2 96.50(18) 12_655 10_556
N3 Mg1 N2 76.39(17) 3_655 10_556
N3 Mg1 N2 76.39(17) 10_556 10_556
N3 Mg1 N2 96.50(18) . 10_556
N1 Mg1 N2 93.99(10) 3_655 10_556
N1 Mg1 N2 93.99(10) . 10_556
N3 Mg1 N2 76.39(17) 12_655 .
N3 Mg1 N2 96.50(18) 3_655 .
N3 Mg1 N2 96.50(18) 10_556 .
N3 Mg1 N2 76.39(17) . .
N1 Mg1 N2 93.99(10) 3_655 .
N1 Mg1 N2 93.99(10) . .
N2 Mg1 N2 169.7(3) 10_556 .
C1 N1 Mg1 110.3(4) . .
N1 C1 C1 108.8(5) . 3_655
C2 N2 Mg1 108.0(4) . .
N2 C2 C3 105.3(6) . .
N3 C3 C2 110.1(6) . .
C3 N3 Mg1 111.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 S1 2.4477(12) .
In1 S3 2.4745(9) .
In1 S3 2.4745(9) 9_676
In1 S2 2.4773(11) .
In1 In1 3.2647(6) 9_676
In1 In1 3.3259(6) 10_556
S1 In1 2.4477(12) 10_556
S2 In1 2.4773(11) 10_556
S3 In1 2.4745(9) 9_676
Mg1 N3 2.207(5) 12_655
Mg1 N3 2.207(5) 3_655
Mg1 N3 2.207(5) 10_556
Mg1 N3 2.207(5) .
Mg1 N1 2.208(4) 3_655
Mg1 N1 2.208(4) .
Mg1 N2 2.225(5) 10_556
Mg1 N2 2.225(5) .
N1 C1 1.482(8) .
C1 C1 1.499(14) 3_655
N2 C2 1.465(9) .
C2 C3 1.507(12) .
C3 N3 1.488(10) .
