#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:23:36 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258867 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705281.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_7705281
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         '0.5(S34 Sn16)'
_chemical_formula_sum            'S17 Sn8'
_chemical_formula_weight         1494.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_audit_creation_date             2019-12-08
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.9507(16)
_cell_length_b                   12.4142(9)
_cell_length_c                   22.5931(16)
_cell_measurement_reflns_used    4287
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.3407
_cell_measurement_theta_min      2.5818
_cell_volume                     6717.6(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      119.99
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1236
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34257
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_min         1.848
_exptl_absorpt_coefficient_mu    3.449
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       flake
_exptl_crystal_F_000             2688
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         6452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0493
_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)+(0.0912P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3133
_reflns_number_total             6452
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02454f2.cif
_cod_data_source_block           SOF-31
_cod_depositor_comments
'Adding full bibliography for 7705280--7705281.cif.'
_cod_database_code               7705281
_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.
;
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
Sn01 Sn 0.44478(3) 0.51743(6) 0.21710(4) 0.0665(3) Uani 1 1 d . . . . .
Sn02 Sn 0.32182(3) 0.31966(7) 0.22533(4) 0.0679(3) Uani 1 1 d . . . . .
Sn03 Sn 0.45612(3) 0.26334(6) 0.30856(4) 0.0670(3) Uani 1 1 d . . . . .
Sn04 Sn 0.35959(3) 0.49283(7) 0.35858(4) 0.0739(3) Uani 1 1 d . . . . .
S005 S 0.37023(12) 0.4408(3) 0.15826(14) 0.0728(8) Uani 1 1 d . . . . .
S006 S 0.51176(11) 0.3818(2) 0.24664(15) 0.0754(9) Uani 1 1 d . . . . .
S007 S 0.38267(12) 0.1731(2) 0.25430(16) 0.0776(9) Uani 1 1 d . . . . .
S008 S 0.41075(14) 0.6228(3) 0.29940(16) 0.0839(9) Uani 1 1 d . . . . .
S009 S 0.48541(13) 0.6325(3) 0.14252(14) 0.0815(9) Uani 1 1 d . . . . .
S00A S 0.28008(12) 0.4166(3) 0.30646(15) 0.0822(9) Uani 1 1 d . . . . .
S00B S 0.42043(13) 0.3534(3) 0.39543(14) 0.0803(9) Uani 1 1 d . . . . .
S00C S 0.250000 0.250000 0.1614(2) 0.0937(16) Uani 1 2 d S T P . .
S00D S 0.3253(2) 0.5872(4) 0.44285(18) 0.1299(16) 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
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
S006 Sn01 S005 111.52(11) . . ?
S008 Sn01 S005 112.76(11) . . ?
S008 Sn01 S006 112.85(12) . . ?
S009 Sn01 S005 98.43(11) . . ?
S009 Sn01 S006 109.70(11) . . ?
S009 Sn01 S008 110.68(12) . . ?
S007 Sn02 S005 110.27(11) . . ?
S00A Sn02 S005 111.31(12) . . ?
S00A Sn02 S007 114.78(12) . . ?
S00C Sn02 S005 100.89(11) . . ?
S00C Sn02 S007 108.81(8) . . ?
S00C Sn02 S00A 109.85(10) . . ?
S007 Sn03 S006 112.80(12) . . ?
S009 Sn03 S006 110.67(11) 3_645 . ?
S009 Sn03 S007 110.03(11) 3_645 . ?
S009 Sn03 S00B 98.33(11) 3_645 . ?
S00B Sn03 S006 112.47(11) . . ?
S00B Sn03 S007 111.64(11) . . ?
S008 Sn04 S00A 112.80(12) . . ?
S00B Sn04 S008 111.23(12) . . ?
S00B Sn04 S00A 111.18(12) . . ?
S00D Sn04 S008 106.71(15) . . ?
S00D Sn04 S00A 108.00(14) . . ?
S00D Sn04 S00B 106.57(14) . . ?
Sn01 S005 Sn02 104.64(12) . . ?
Sn01 S006 Sn03 102.50(10) . . ?
Sn03 S007 Sn02 103.11(11) . . ?
Sn01 S008 Sn04 103.58(12) . . ?
Sn03 S009 Sn01 108.22(13) 3_655 . ?
Sn02 S00A Sn04 103.76(11) . . ?
Sn04 S00B Sn03 105.40(13) . . ?
Sn02 S00C Sn02 106.22(19) 2 . ?
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
Sn01 S005 2.421(3) . ?
Sn01 S006 2.420(3) . ?
Sn01 S008 2.415(3) . ?
Sn01 S009 2.414(3) . ?
Sn02 S005 2.429(3) . ?
Sn02 S007 2.421(3) . ?
Sn02 S00A 2.410(3) . ?
Sn02 S00C 2.407(3) . ?
Sn03 S006 2.428(3) . ?
Sn03 S007 2.419(3) . ?
Sn03 S009 2.413(3) 3_645 ?
Sn03 S00B 2.415(3) . ?
Sn04 S008 2.427(3) . ?
Sn04 S00A 2.431(3) . ?
Sn04 S00B 2.411(3) . ?
Sn04 S00D 2.381(4) . ?
