#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:23:36 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258867 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705280.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_7705280
loop_
_publ_author_name
'Wu, Sijie'
'Wu, Zhou'
'Wang, Xiao-Li'
'Wang, Xiang'
'Zhou, Rui'
'Li, Dong-Sheng'
'Wu, Tao'
_publ_section_title
;
 Two new layered metal chalcogenide frameworks as photocatalysts for
 highly efficient and selective dye degradation.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13276
_journal_page_last               13281
_journal_paper_doi               10.1039/d0dt02454f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'In4 S12 Sn2'
_chemical_formula_sum            'In4 S12 Sn2'
_chemical_formula_weight         1081.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_date             2019-09-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-31 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.933(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0435(7)
_cell_length_b                   35.1784(17)
_cell_length_c                   10.3323(5)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.3537
_cell_measurement_theta_min      2.2870
_cell_volume                     4738.3(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      119.89
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            46448
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.402
_diffrn_reflns_theta_min         1.944
_exptl_absorpt_coefficient_mu    3.472
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       prism
_exptl_crystal_F_000             1952
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         8658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0481P)²+31.0208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6761
_reflns_number_total             8658
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02454f2.cif
_cod_data_source_block           SOF-30
_cod_depositor_comments
'Adding full bibliography for 7705280--7705281.cif.'
_cod_database_code               7705280
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
In3 In 0.21754(4) 0.40630(2) 0.85044(5) 0.02814(14) Uani 1 1 d . . . . .
In1 In 0.53012(4) 0.35507(2) 0.38669(5) 0.02996(14) Uani 1 1 d . . . . .
Sn1 Sn 0.76162(4) 0.36395(2) 0.51511(5) 0.03036(14) Uani 1 1 d . . . . .
In2 In 0.26833(4) 0.36502(2) 0.52226(5) 0.03141(15) Uani 1 1 d . . . . .
In4 In -0.00475(4) 0.37406(2) 0.63970(5) 0.03340(15) Uani 1 1 d . . . . .
Sn2 Sn 0.30931(5) 0.39235(2) 0.14995(5) 0.03527(15) Uani 1 1 d . . . . .
S10 S 0.22911(16) 0.34969(5) 0.98727(18) 0.0315(4) Uani 1 1 d . . . . .
S8 S 0.39149(16) 0.31704(6) 0.4658(2) 0.0366(5) Uani 1 1 d . . . . .
S4 S 0.60905(16) 0.40138(6) 0.5387(2) 0.0400(5) Uani 1 1 d . . . . .
S1 S 0.90751(16) 0.39804(7) 0.4406(2) 0.0401(5) Uani 1 1 d . . . . .
S12 S 0.12979(16) 0.32808(7) 0.6110(2) 0.0439(5) Uani 1 1 d . . . . .
S9 S 0.33849(19) 0.40983(7) 0.6794(2) 0.0469(6) Uani 1 1 d . . . . .
S6 S 0.2847(2) 0.44998(6) 0.0180(2) 0.0535(7) Uani 1 1 d . . . . .
S3 S 0.68753(18) 0.31548(7) 0.3773(2) 0.0469(6) Uani 1 1 d . . . . .
S11 S 0.0454(2) 0.42472(7) 0.7893(2) 0.0527(6) Uani 1 1 d . . . . .
S2 S 0.84102(17) 0.34044(8) 0.7132(2) 0.0545(7) Uani 1 1 d . . . . .
S5 S 0.49161(19) 0.38164(9) 0.1740(2) 0.0631(8) Uani 1 1 d . . . . .
S7 S 0.2015(2) 0.39972(9) 0.3336(2) 0.0672(9) 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
In In -0.7276 1.3100 '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'
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
_geom_angle_publ_flag
S10 In3 Sn2 47.65(5) . 1_556 ?
S10 In3 S6 95.08(7) . 1_556 ?
S9 In3 Sn2 117.84(6) . 1_556 ?
S9 In3 S10 115.90(8) . . ?
S9 In3 S6 104.96(9) . 1_556 ?
S6 In3 Sn2 47.58(5) 1_556 1_556 ?
S11 In3 Sn2 126.19(7) . 1_556 ?
S11 In3 S10 114.28(9) . . ?
S11 In3 S9 114.97(9) . . ?
S11 In3 S6 108.97(9) . 1_556 ?
S8 In1 Sn1 127.39(5) . . ?
S8 In1 S4 116.89(8) . . ?
S8 In1 S3 109.38(8) . . ?
S8 In1 S5 112.69(8) . . ?
S4 In1 Sn1 47.03(5) . . ?
S4 In1 S3 93.86(7) . . ?
S3 In1 Sn1 46.92(5) . . ?
S5 In1 Sn1 119.39(6) . . ?
S5 In1 S4 113.07(10) . . ?
S5 In1 S3 109.09(10) . . ?
In1 Sn1 In4 178.89(2) . 1_655 ?
S4 Sn1 In1 48.55(5) . . ?
S4 Sn1 In4 131.32(5) . 1_655 ?
S4 Sn1 S2 115.81(9) . . ?
S1 Sn1 In1 130.47(5) . . ?
S1 Sn1 In4 48.43(5) . 1_655 ?
S1 Sn1 S4 115.27(8) . . ?
S1 Sn1 S3 118.18(8) . . ?
S1 Sn1 S2 96.97(7) . . ?
S3 Sn1 In1 49.07(6) . . ?
S3 Sn1 In4 131.13(6) . 1_655 ?
S3 Sn1 S4 97.52(8) . . ?
S3 Sn1 S2 114.36(10) . . ?
S2 Sn1 In1 132.55(6) . . ?
S2 Sn1 In4 48.55(5) . 1_655 ?
S8 In2 S12 103.08(8) . . ?
S8 In2 S9 112.19(8) . . ?
S8 In2 S7 112.33(8) . . ?
S12 In2 S7 108.61(10) . . ?
S9 In2 S12 111.38(8) . . ?
S9 In2 S7 109.11(10) . . ?
S1 In4 Sn1 46.61(5) 1_455 1_455 ?
S1 In4 S2 93.45(7) 1_455 1_455 ?
S12 In4 Sn1 123.22(6) . 1_455 ?
S12 In4 S1 116.44(8) . 1_455 ?
S12 In4 S11 112.83(8) . . ?
S12 In4 S2 108.63(9) . 1_455 ?
S11 In4 Sn1 123.63(6) . 1_455 ?
S11 In4 S1 112.71(8) . 1_455 ?
S11 In4 S2 111.04(10) . 1_455 ?
S2 In4 Sn1 46.85(5) 1_455 1_455 ?
S10 Sn2 In3 47.24(4) 1_554 1_554 ?
S6 Sn2 In3 47.49(5) . 1_554 ?
S6 Sn2 S10 94.56(7) . 1_554 ?
S5 Sn2 In3 116.29(6) . 1_554 ?
S5 Sn2 S10 111.73(9) . 1_554 ?
S5 Sn2 S6 107.21(10) . . ?
S5 Sn2 S7 122.28(9) . . ?
S7 Sn2 In3 121.08(6) . 1_554 ?
S7 Sn2 S10 110.92(10) . 1_554 ?
S7 Sn2 S6 106.20(10) . . ?
In3 S10 Sn2 85.11(6) . 1_556 ?
In1 S8 In2 101.91(8) . . ?
Sn1 S4 In1 84.42(7) . . ?
Sn1 S1 In4 84.96(7) . 1_655 ?
In4 S12 In2 103.95(9) . . ?
In3 S9 In2 102.49(8) . . ?
In3 S6 Sn2 84.94(7) 1_554 . ?
Sn1 S3 In1 84.01(7) . . ?
In3 S11 In4 101.46(9) . . ?
Sn1 S2 In4 84.60(7) . 1_655 ?
Sn2 S5 In1 109.10(10) . . ?
Sn2 S7 In2 111.90(10) . . ?
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
In3 Sn2 3.3166(7) 1_556 ?
In3 S10 2.4439(19) . ?
In3 S9 2.412(2) . ?
In3 S6 2.454(2) 1_556 ?
In3 S11 2.401(2) . ?
In1 Sn1 3.2719(7) . ?
In1 S8 2.414(2) . ?
In1 S4 2.464(2) . ?
In1 S3 2.485(2) . ?
In1 S5 2.425(2) . ?
Sn1 In4 3.2872(7) 1_655 ?
Sn1 S4 2.405(2) . ?
Sn1 S1 2.398(2) . ?
Sn1 S3 2.403(2) . ?
Sn1 S2 2.409(2) . ?
In2 S8 2.415(2) . ?
In2 S12 2.430(2) . ?
In2 S9 2.420(2) . ?
In2 S7 2.436(2) . ?
In4 Sn1 3.2872(7) 1_455 ?
In4 S1 2.469(2) 1_455 ?
In4 S12 2.412(2) . ?
In4 S11 2.434(2) . ?
In4 S2 2.475(2) 1_455 ?
Sn2 In3 3.3167(7) 1_554 ?
Sn2 S10 2.460(2) 1_554 ?
Sn2 S6 2.458(2) . ?
Sn2 S5 2.412(3) . ?
Sn2 S7 2.414(3) . ?
S10 Sn2 2.460(2) 1_556 ?
S1 In4 2.469(2) 1_655 ?
S6 In3 2.454(2) 1_554 ?
S2 In4 2.475(2) 1_655 ?
