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#$Date: 2024-04-05 02:26:59 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290942 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/54/7715403.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_7715403
loop_
_publ_author_name
'Yang, Lu'
'Wen, Xin'
'Yang, Tian'
'Hu, Qian-Qian'
'Liu, Jia-Ting'
'Yin, Hai-Yan'
'Ablez, Abdusalam'
'Feng, Mei-Ling'
'Huang, Xiao-Ying'
_publ_section_title
;
 (C₆H₁₅N₃)<sub>1.3</sub>(NH₄)<sub>1.5</sub>H<sub>1.5</sub>In₃SnS₈:
 a layered metal sulfide based on supertetrahedral T2 clusters with
 photoelectric response and ion exchange properties.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6063
_journal_page_last               6069
_journal_paper_doi               10.1039/d4dt00262h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C7.8 H27 In3 N5.4 S8 Sn'
_chemical_formula_weight         916.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-26 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.750(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0236(3)
_cell_length_b                   11.0240(3)
_cell_length_c                   21.0862(6)
_cell_measurement_reflns_used    16207
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5560
_cell_measurement_theta_min      2.6110
_cell_volume                     2539.08(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2251
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.949
_exptl_absorpt_coefficient_mu    4.327
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_description       plate
_exptl_crystal_F_000             1746
_refine_diff_density_max         0.975
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         2251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0408
_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)+(0.0305P)²+49.4379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1820
_reflns_number_total             2251
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00262h2.cif
_cod_data_source_block           x_tw_Sq
_cod_depositor_comments          'Adding full bibliography for 7715403.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C7.80 H27 In3 N5.40 S8 Sn'
_cod_database_code               7715403
_shelx_shelxl_version_number     2018/3
_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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
In1 In 0.64107(5) 0.05761(5) 0.31591(3) 0.0370(2) Uani 0.75 1 d . . P . .
In2 In 0.60757(5) 0.30606(5) 0.18435(3) 0.0387(2) Uani 0.75 1 d . . P . .
Sn1 Sn 0.64107(5) 0.05761(5) 0.31591(3) 0.0370(2) Uani 0.25 1 d . . P . .
Sn2 Sn 0.60757(5) 0.30606(5) 0.18435(3) 0.0387(2) Uani 0.25 1 d . . P . .
S1 S 0.75966(19) 0.1820(2) 0.25070(13) 0.0473(6) Uani 1 1 d . . . . .
S2 S 0.500000 0.4409(3) 0.250000 0.0507(9) Uani 1 2 d S T P . .
S3 S 0.500000 -0.0776(3) 0.250000 0.0463(8) Uani 1 2 d S T P . .
S4 S 0.5340(3) 0.1811(3) 0.38704(13) 0.0670(8) Uani 1 1 d . . . . .
S5 S 0.7842(3) -0.0697(3) 0.38579(13) 0.0660(8) 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'
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'
Sn Sn -0.6537 1.4246 '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'
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
_geom_angle_publ_flag
S1 In1 S4 111.85(11) . . ?
S1 In1 S3 111.69(7) . . ?
S4 In1 S3 111.43(9) . . ?
S1 In1 S5 108.05(10) . . ?
S4 In1 S5 105.96(9) . . ?
S3 In1 S5 107.53(10) . . ?
S5 In2 S4 105.48(9) 4_655 2_655 ?
S5 In2 S2 108.41(10) 4_655 . ?
S4 In2 S2 111.93(9) 2_655 . ?
S5 In2 S1 107.84(10) 4_655 . ?
S4 In2 S1 111.60(10) 2_655 . ?
S2 In2 S1 111.28(7) . . ?
In1 S1 In2 104.94(8) . . ?
In2 S2 In2 105.09(12) 2_655 . ?
In1 S3 In1 104.96(12) 2_655 . ?
In2 S4 In1 104.90(11) 2_655 . ?
In2 S5 In1 106.53(10) 4_645 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 S1 2.442(2) . ?
In1 S4 2.444(3) . ?
In1 S3 2.4470(19) . ?
In1 S5 2.450(3) . ?
In2 S5 2.442(3) 4_655 ?
In2 S4 2.443(3) 2_655 ?
In2 S2 2.444(2) . ?
In2 S1 2.451(2) . ?
