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#$Date: 2021-08-31 11:41:37 +0300 (Tue, 31 Aug 2021) $
#$Revision: 268319 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564475.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_1564475
loop_
_publ_author_name
'Yu, Ji-Ming'
'Cai, Ting'
'Ma, Zhong-Jie'
'Wang, Fei'
'Wang, Huan'
'Yu, Ji-Peng'
'Xiao, Lu-Lu'
'Cheng, Fang-Fang'
'Xiong, Wei-Wei'
_publ_section_title
;
 Using thiol-amine solvent mixture to prepare main group heterometallic
 chalcogenides
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119698
_journal_paper_doi               10.1016/j.ica.2020.119698
_journal_volume                  509
_journal_year                    2020
_chemical_formula_moiety         'In2.60 S2 Se6 Sn1.40'
_chemical_formula_sum            'In2.6 S2 Se6 Sn1.4'
_chemical_formula_weight         1002.58
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_space_group_name_Hall           '-P 4ac 2a'
_space_group_name_H-M_alt        'P 42/n m c :2'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8752(3)
_cell_length_b                   7.8752(3)
_cell_length_c                   25.283(2)
_cell_measurement_reflns_used    870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.7550
_cell_measurement_theta_min      3.5310
_cell_volume                     1568.02(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7753
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.978
_diffrn_reflns_theta_min         3.659
_exptl_absorpt_coefficient_mu    10.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11480
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_description       flake
_exptl_crystal_F_000             867
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0630
_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/[σ²(Fo²)+(0.0838P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1967
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                478
_reflns_number_total             973
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA_2020-509-119698.cif
_cod_data_source_block           compound-1
_cod_original_cell_volume        1568.00(18)
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_original_formula_sum        'In2.60 S2 Se6 Sn1.40'
_cod_database_code               1564475
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z-1/2'
'y, x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.49912(16) 0.750000 0.19518(4) 0.0633(5) Uani 0.35 2 d S T P A 1
In1 In 0.49912(16) 0.750000 0.19518(4) 0.0633(5) Uani 0.65 2 d S T P A 2
Se1 Se 0.750000 0.750000 0.13237(9) 0.0714(9) Uani 0.75 4 d S T P . .
S1 S 0.750000 0.750000 0.13237(9) 0.0714(9) Uani 0.25 4 d S T P . .
Se2 Se 0.5166(2) 0.4834(2) 0.250000 0.0898(8) Uani 0.75 2 d S T P . .
S2 S 0.5166(2) 0.4834(2) 0.250000 0.0898(8) Uani 0.25 2 d S T P . .
Se3 Se 0.250000 0.750000 0.13206(9) 0.0755(10) Uani 0.75 4 d S T P . .
S3 S 0.250000 0.750000 0.13206(9) 0.0755(10) Uani 0.25 4 d S T P . .
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'
Se Se -0.0929 2.2259 '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'
Sn Sn -0.6537 1.4246 '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
Se2 Sn1 Se2 112.88(5) 12_666 .
Se2 Sn1 Se3 112.93(4) 12_666 .
Se2 Sn1 Se3 112.93(4) . .
Se2 Sn1 Se1 107.58(5) 12_666 .
Se2 Sn1 Se1 107.58(5) . .
Se3 Sn1 Se1 102.09(6) . .
Se2 In1 Se2 112.88(5) 12_666 .
Se2 In1 Se3 112.93(4) 12_666 .
Se2 In1 Se3 112.93(4) . .
Se2 In1 Se1 107.58(5) 12_666 .
Se2 In1 Se1 107.58(5) . .
Se3 In1 Se1 102.09(6) . .
Sn1 Se1 Sn1 102.42(9) 2_665 .
Sn1 Se2 Sn1 102.21(9) 11_566 .
Sn1 Se3 Sn1 101.75(10) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Se2 2.5196(15) 12_666
Sn1 Se2 2.5196(15) .
Sn1 Se3 2.5289(18) .
Sn1 Se1 2.5348(17) .
In1 Se2 2.5196(15) 12_666
In1 Se2 2.5196(15) .
In1 Se3 2.5289(18) .
In1 Se1 2.5348(17) .
