# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tpmsni2_4_d_pl
_database_code_depnum_ccdc_archive 'CCDC 2075246'
loop_
_audit_author_name
_audit_author_address
'Mi-Hee Jung'
;Department of Nanotechnology and Advanced Materials Engineering, Sejong University
South Korea
;
_audit_update_record             
;
2021-04-04 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H16 I4 N2 S2 Sn'
_chemical_formula_weight         854.66

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'
I I -0.4611 1.7922 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1235 0.1218 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6597 1.4093 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

_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, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   28.881(6)
_cell_length_b                   8.7090(17)
_cell_length_c                   8.6380(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2172.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.613
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.672
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           ?
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8181
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_av_R_equivalents  0.1050
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.389
_diffrn_reflns_theta_max         32.999
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.793
_diffrn_measured_fraction_theta_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.793
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             3123
_reflns_number_gt                2009
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_max     0.795
_reflns_Friedel_fraction_full    0.954

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.7(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3123
_refine_ls_number_parameters     100
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0928
_refine_ls_wR_factor_ref         0.2790
_refine_ls_wR_factor_gt          0.2535
_refine_ls_goodness_of_fit_ref   1.599
_refine_ls_restrained_S_all      1.606
_refine_ls_shift/su_max          1.915
_refine_ls_shift/su_mean         0.123

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
S1 S 0.6963(7) -0.328(6) 0.684(5) 0.39(3) Uani 1 1 d D . . . .
N1 N 0.5902(9) -0.164(4) 0.676(4) 0.092(8) Uani 1 1 d D . . . .
H1A H 0.559964 -0.181231 0.671662 2(5) Uiso 1 1 d R . . . .
H1B H 0.601085 -0.194061 0.767762 0.05(6) Uiso 1 1 d R . . . .
H1C H 0.595475 -0.063151 0.665122 2(3) Uiso 1 1 d R . . . .
C1 C 0.7410(7) -0.279(8) 0.642(5) 0.15(2) Uani 1 1 d D . . . .
H1 H 0.767390 -0.294323 0.701444 0.5(4) Uiso 1 1 calc R . . . .
C2 C 0.7404(11) -0.20(2) 0.498(11) 1.2(4) Uani 1 1 d D . . . .
H2 H 0.766276 -0.159806 0.450477 2(12) Uiso 1 1 calc R . . . .
C3 C 0.6957(9) -0.202(4) 0.435(3) 0.082(9) Uani 1 1 d D . . . .
H3 H 0.685975 -0.181767 0.334006 0.2(2) Uiso 1 1 calc R . . . .
C4 C 0.6642(7) -0.250(6) 0.595(7) 0.111(12) Uani 1 1 d D . . . .
C5 C 0.6142(7) -0.279(5) 0.586(8) 0.26(6) Uani 1 1 d D . . . .
H5AB H 0.603973 -0.274062 0.479108 0.07(14) Uiso 1 1 calc R . . . .
H5A H 0.607290 -0.380029 0.626082 0.04(6) Uiso 1 1 calc R . . . .
I001 I 0.500000 -0.0568(2) 0.40184(17) 0.0547(8) Uani 1 2 d S T P . .
I002 I 0.500000 0.4426(2) 0.28601(18) 0.0533(8) Uani 1 2 d S T P . .
I004 I 0.39084(5) 0.2510(5) 0.5956(7) 0.0763(5) Uani 1 1 d . . . . .
Sn3 Sn 0.500000 0.2498(4) 0.5945(6) 0.0493(5) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
S1 C4 1.385(13) . ?
S1 C1 1.407(13) . ?
N1 C5 1.445(13) . ?
N1 H1A 0.8885 . ?
N1 H1B 0.8907 . ?
N1 H1C 0.8932 . ?
C1 C2 1.411(15) . ?
C1 H1 0.9300 . ?
C2 C3 1.402(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.71(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.469(13) . ?
C5 H5AB 0.9700 . ?
C5 H5A 0.9700 . ?
I001 Sn3 3.142(5) 2_654 ?
I001 Sn3 3.147(4) . ?
I002 Sn3 3.149(5) 2_664 ?
I002 Sn3 3.150(5) . ?
I004 Sn3 3.1527(16) . ?

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
C4 S1 C1 108.6(18) . . ?
C5 N1 H1A 109.1 . . ?
C5 N1 H1B 96.0 . . ?
H1A N1 H1B 109.5 . . ?
C5 N1 H1C 122.6 . . ?
H1A N1 H1C 109.3 . . ?
H1B N1 H1C 109.1 . . ?
S1 C1 C2 111.2(15) . . ?
S1 C1 H1 124.4 . . ?
C2 C1 H1 124.4 . . ?
C3 C2 C1 110.8(18) . . ?
C3 C2 H2 124.5 . . ?
C1 C2 H2 124.6 . . ?
C2 C3 C4 100(2) . . ?
C2 C3 H3 130.2 . . ?
C4 C3 H3 129.6 . . ?
S1 C4 C5 127(4) . . ?
S1 C4 C3 102(2) . . ?
C5 C4 C3 122(4) . . ?
N1 C5 C4 109(3) . . ?
N1 C5 H5AB 109.6 . . ?
C4 C5 H5AB 109.8 . . ?
N1 C5 H5A 110.1 . . ?
C4 C5 H5A 110.1 . . ?
H5AB C5 H5A 108.3 . . ?
Sn3 I001 Sn3 154.27(15) 2_654 . ?
Sn3 I002 Sn3 153.91(15) 2_664 . ?
I001 Sn3 I001 89.60(9) 2_655 . ?
I001 Sn3 I002 90.64(15) 2_655 2_665 ?
I001 Sn3 I002 179.76(19) . 2_665 ?
I001 Sn3 I002 179.88(15) 2_655 . ?
I001 Sn3 I002 90.28(15) . . ?
I002 Sn3 I002 89.48(9) 2_665 . ?
I001 Sn3 I004 89.96(11) 2_655 3_655 ?
I001 Sn3 I004 90.26(10) . 3_655 ?
I002 Sn3 I004 89.74(10) 2_665 3_655 ?
I002 Sn3 I004 90.04(11) . 3_655 ?
I001 Sn3 I004 89.96(11) 2_655 . ?
I001 Sn3 I004 90.26(10) . . ?
I002 Sn3 I004 89.74(10) 2_665 . ?
I002 Sn3 I004 90.04(11) . . ?
I004 Sn3 I004 179.5(2) 3_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 S1 C1 C2 -17(10) . . . . ?
S1 C1 C2 C3 -2(16) . . . . ?
C1 C2 C3 C4 16(15) . . . . ?
C1 S1 C4 C5 172(6) . . . . ?
C1 S1 C4 C3 25(6) . . . . ?
C2 C3 C4 S1 -25(11) . . . . ?
C2 C3 C4 C5 -174(8) . . . . ?
S1 C4 C5 N1 102(7) . . . . ?
C3 C4 C5 N1 -116(5) . . . . ?

_refine_diff_density_max         4.898
_refine_diff_density_min         -2.775
_refine_diff_density_rms         0.368



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TFFSnI2_2_a
_database_code_depnum_ccdc_archive 'CCDC 2075247'
loop_
_audit_author_name
_audit_author_address
'Mi-Hee Jung'
;Department of Nanotechnology and Advanced Materials Engineering, Sejong University
South Korea
;
_audit_update_record             
;
2021-04-04 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H24 I4 N2 O4 Sn'
_chemical_formula_weight         862.60

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'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.3823(11)
_cell_length_b                   8.8619(7)
_cell_length_c                   8.8431(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.704(7)
_cell_angle_gamma                90
_cell_volume                     1282.40(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.234
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.822
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16215
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.489
_diffrn_reflns_theta_max         30.251
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3458
_reflns_number_gt                2894
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3458
_refine_ls_number_parameters     97
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.2964
_refine_ls_R_factor_gt           0.2841
_refine_ls_wR_factor_ref         0.6695
_refine_ls_wR_factor_gt          0.6615
_refine_ls_goodness_of_fit_ref   3.407
_refine_ls_restrained_S_all      3.455
_refine_ls_shift/su_max          11.769
_refine_ls_shift/su_mean         0.551

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 0.000000 0.500000 0.000000 0.0271(9) Uani 1 2 d S . P . .
N1 N 0.171(3) 0.463(5) 0.461(5) 0.061(13) Uani 1 1 d D . . . .
H1A H 0.126532 0.407048 0.446944 0.092 Uiso 1 1 calc R U . . .
H1B H 0.158225 0.560142 0.455548 0.092 Uiso 1 1 calc R U . . .
H1C H 0.206394 0.440924 0.390530 0.092 Uiso 1 1 calc R U . . .
O1 O 0.325(3) 0.651(7) 0.683(7) 0.41(15) Uani 1 1 d D . . . .
C1 C 0.277(3) 0.535(8) 0.597(5) 0.6(4) Uani 1 1 d D . . . .
H1 H 0.240994 0.611734 0.548747 0.675 Uiso 1 1 calc R U . . .
I002 I 0.00640(19) 0.7097(3) 0.2903(3) 0.0425(10) Uani 1 1 d . . . . .
C2 C 0.313(3) 0.499(10) 0.453(6) 0.09(3) Uani 1 1 d D . . . .
H2A H 0.331814 0.395497 0.451760 0.110 Uiso 1 1 calc R U . . .
H2B H 0.273887 0.514551 0.368552 0.110 Uiso 1 1 calc R U . . .
I003 I 0.19210(17) 0.4595(4) 0.0309(4) 0.0493(11) Uani 1 1 d . . . . .
C3 C 0.382(3) 0.603(7) 0.444(7) 1.5(3) Uani 1 1 d D . . . .
H3A H 0.369220 0.677691 0.365497 1.799 Uiso 1 1 calc R U . . .
H3B H 0.429786 0.547848 0.415530 1.799 Uiso 1 1 calc R U . . .
O4 O 0.5788(8) 0.6462(14) 0.8765(14) -0.001(2) Uani 1 1 d . . . . .
C4 C 0.400(5) 0.682(9) 0.592(9) 1.3(5) Uani 1 1 d D . . . .
H4A H 0.406742 0.789527 0.576574 1.538 Uiso 1 1 calc R U . . .
H4AB H 0.448647 0.641616 0.642533 1.538 Uiso 1 1 calc R U . . .
C5 C 0.209(3) 0.431(6) 0.610(4) 0.067(17) Uani 1 1 d D . . . .
H5A H 0.226850 0.326724 0.620164 0.081 Uiso 1 1 calc R U . . .
H5AB H 0.174138 0.457185 0.691313 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Sn1 I003 3.166(3) . ?
Sn1 I003 3.166(3) 3_565 ?
Sn1 I002 3.167(2) . ?
Sn1 I002 3.167(2) 3_565 ?
Sn1 I002 3.176(2) 2_545 ?
Sn1 I002 3.176(2) 4_575 ?
N1 C5 1.452(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
O1 C1 1.483(14) . ?
O1 C4 1.52(2) . ?
C1 C5 1.452(10) . ?
C1 C2 1.465(11) . ?
C1 H1 0.9800 . ?
C2 C3 1.458(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.500(19) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4AB 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5AB 0.9700 . ?

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
I003 Sn1 I003 180.0 . 3_565 ?
I003 Sn1 I002 90.10(8) . . ?
I003 Sn1 I002 89.90(8) 3_565 . ?
I003 Sn1 I002 89.90(8) . 3_565 ?
I003 Sn1 I002 90.10(8) 3_565 3_565 ?
I002 Sn1 I002 180.0 . 3_565 ?
I003 Sn1 I002 85.28(8) . 2_545 ?
I003 Sn1 I002 94.72(8) 3_565 2_545 ?
I002 Sn1 I002 90.158(16) . 2_545 ?
I002 Sn1 I002 89.842(15) 3_565 2_545 ?
I003 Sn1 I002 94.72(8) . 4_575 ?
I003 Sn1 I002 85.28(8) 3_565 4_575 ?
I002 Sn1 I002 89.842(16) . 4_575 ?
I002 Sn1 I002 90.158(15) 3_565 4_575 ?
I002 Sn1 I002 180.00(6) 2_545 4_575 ?
C5 N1 H1A 108.8 . . ?
C5 N1 H1B 109.8 . . ?
H1A N1 H1B 109.5 . . ?
C5 N1 H1C 109.8 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 O1 C4 106.0(12) . . ?
C5 C1 C2 106(4) . . ?
C5 C1 O1 142(4) . . ?
C2 C1 O1 111.5(12) . . ?
C5 C1 H1 93.7 . . ?
C2 C1 H1 93.3 . . ?
O1 C1 H1 89.4 . . ?
Sn1 I002 Sn1 161.44(10) . 2 ?
C3 C2 C1 105.0(13) . . ?
C3 C2 H2A 111.4 . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2B 110.1 . . ?
C1 C2 H2B 113.0 . . ?
H2A C2 H2B 108.9 . . ?
C2 C3 C4 111.4(13) . . ?
C2 C3 H3A 110.0 . . ?
C4 C3 H3A 116.5 . . ?
C2 C3 H3B 108.7 . . ?
C4 C3 H3B 101.8 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 O1 104.4(18) . . ?
C3 C4 H4A 103.0 . . ?
O1 C4 H4A 100.1 . . ?
C3 C4 H4AB 117.8 . . ?
O1 C4 H4AB 120.0 . . ?
H4A C4 H4AB 108.9 . . ?
N1 C5 C1 96(4) . . ?
N1 C5 H5A 113.0 . . ?
C1 C5 H5A 110.2 . . ?
N1 C5 H5AB 112.9 . . ?
C1 C5 H5AB 114.4 . . ?
H5A C5 H5AB 110.1 . . ?

_refine_diff_density_max         43.314
_refine_diff_density_min         -4.572
_refine_diff_density_rms         1.428



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tffsni2_100_4_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2090211'
loop_
_audit_author_name
_audit_author_address
'Mi Hee Jung'
;Sejong University
South Korea
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H24 I4 N2 O2 Sn'
_chemical_formula_weight         830.60

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'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.341(5)
_cell_length_b                   8.8044(17)
_cell_length_c                   8.7912(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.19(2)
_cell_angle_gamma                90
_cell_volume                     1264.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3011
_cell_measurement_theta_min      3.4100
_cell_measurement_theta_max      30.5410

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.181
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.894
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55951
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15559
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.628
_diffrn_reflns_theta_max         30.550
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3368
_reflns_number_gt                2923
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0972P)²+379.5917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3368
_refine_ls_number_parameters     88
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1744
_refine_ls_R_factor_gt           0.1630
_refine_ls_wR_factor_ref         0.3905
_refine_ls_wR_factor_gt          0.3832
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      2.023
_refine_ls_shift/su_max          1.589
_refine_ls_shift/su_mean         0.029

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 0.500000 0.500000 0.000000 0.0193(6) Uani 1 2 d S . P . .
O1 O 0.814(3) 0.445(14) 0.751(4) 1.1(4) Uani 1 1 d D U . . .
C1 C 0.699(2) 0.540(8) 0.592(4) 0.082(18) Uani 1 1 d D U . . .
H1A H 0.663290 0.479289 0.653753 0.098 Uiso 1 1 calc R U . . .
H1AB H 0.701968 0.640864 0.635843 0.098 Uiso 1 1 calc R U . . .
N1 N 0.664(2) 0.551(3) 0.440(3) 0.034(7) Uani 1 1 d D . . . .
H1B H 0.614353 0.592647 0.444154 0.052 Uiso 1 1 calc R U . . .
H1C H 0.695740 0.608657 0.382523 0.052 Uiso 1 1 calc R U . . .
H1D H 0.659842 0.458697 0.399145 0.052 Uiso 1 1 calc R U . . .
I002 I 0.50424(14) 0.2937(2) 0.2935(2) 0.0275(5) Uani 1 1 d . . . . .
C2 C 0.781(2) 0.473(6) 0.598(5) 0.054(11) Uani 1 1 d D U . . .
H2 H 0.810295 0.568167 0.580460 0.065 Uiso 1 1 calc R U . . .
I003 I 0.30692(14) 0.4613(3) -0.0269(3) 0.0366(6) Uani 1 1 d . . . . .
C3 C 0.845(3) 0.373(10) 0.548(6) 0.9(5) Uani 1 1 d D U . . .
H3A H 0.836479 0.273500 0.592741 1.124 Uiso 1 1 calc R U . . .
H3B H 0.840088 0.361290 0.438538 1.124 Uiso 1 1 calc R U . . .
C5 C 0.928(2) 0.419(14) 0.584(5) 0.7(4) Uani 1 1 d D . . . .
H5A H 0.941835 0.522152 0.555071 0.896 Uiso 1 1 calc R U . . .
H5B H 0.970275 0.347324 0.554853 0.896 Uiso 1 1 calc R U . . .
C4 C 0.901(2) 0.402(5) 0.740(4) 0.041(8) Uani 1 1 d D U . . .
H4A H 0.933575 0.465849 0.807075 0.049 Uiso 1 1 calc R U . . .
H4AB H 0.907518 0.297608 0.771959 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Sn1 I002 3.1547(19) 3_665 ?
Sn1 I002 3.1547(19) . ?
Sn1 I002 3.1613(19) 4_565 ?
Sn1 I002 3.1613(19) 2_655 ?
Sn1 I003 3.178(3) 3_665 ?
Sn1 I003 3.178(3) . ?
O1 C2 1.463(10) . ?
O1 C4 1.466(10) . ?
C1 N1 1.448(10) . ?
C1 C2 1.453(10) . ?
C1 H1A 0.9700 . ?
C1 H1AB 0.9700 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
C2 C3 1.454(10) . ?
C2 H2 0.9800 . ?
C3 C5 1.447(10) . ?
C3 C4 1.913(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 C4 1.456(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4AB 0.9700 . ?

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
I002 Sn1 I002 180.0 3_665 . ?
I002 Sn1 I002 90.093(19) 3_665 4_565 ?
I002 Sn1 I002 89.907(19) . 4_565 ?
I002 Sn1 I002 89.907(19) 3_665 2_655 ?
I002 Sn1 I002 90.093(19) . 2_655 ?
I002 Sn1 I002 180.00(6) 4_565 2_655 ?
I002 Sn1 I003 90.23(6) 3_665 3_665 ?
I002 Sn1 I003 89.77(6) . 3_665 ?
I002 Sn1 I003 95.57(6) 4_565 3_665 ?
I002 Sn1 I003 84.43(6) 2_655 3_665 ?
I002 Sn1 I003 89.77(6) 3_665 . ?
I002 Sn1 I003 90.23(6) . . ?
I002 Sn1 I003 84.43(6) 4_565 . ?
I002 Sn1 I003 95.57(6) 2_655 . ?
I003 Sn1 I003 180.0 3_665 . ?
C2 O1 C4 109.1(10) . . ?
N1 C1 C2 114(3) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1AB 108.7 . . ?
C2 C1 H1AB 108.7 . . ?
H1A C1 H1AB 107.6 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1D 109.4 . . ?
H1B N1 H1D 109.5 . . ?
H1C N1 H1D 109.5 . . ?
Sn1 I002 Sn1 160.10(7) . 2_645 ?
C1 C2 C3 155(4) . . ?
C1 C2 O1 115(3) . . ?
C3 C2 O1 84.9(12) . . ?
C1 C2 H2 96.1 . . ?
C3 C2 H2 96.1 . . ?
O1 C2 H2 96.1 . . ?
C5 C3 C2 116.6(14) . . ?
C5 C3 C4 49.0(5) . . ?
C2 C3 C4 89.2(8) . . ?
C5 C3 H3A 108.1 . . ?
C2 C3 H3A 108.2 . . ?
C4 C3 H3A 80.6 . . ?
C5 C3 H3B 108.1 . . ?
C2 C3 H3B 108.1 . . ?
C4 C3 H3B 156.7 . . ?
H3A C3 H3B 107.3 . . ?
C3 C5 C4 82.4(7) . . ?
C3 C5 H5A 114.9 . . ?
C4 C5 H5A 114.9 . . ?
C3 C5 H5B 114.9 . . ?
C4 C5 H5B 114.9 . . ?
H5A C5 H5B 112.0 . . ?
C5 C4 O1 110.8(12) . . ?
C5 C4 C3 48.6(5) . . ?
O1 C4 C3 69.8(9) . . ?
C5 C4 H4A 109.5 . . ?
O1 C4 H4A 109.5 . . ?
C3 C4 H4A 149.6 . . ?
C5 C4 H4AB 109.5 . . ?
O1 C4 H4AB 109.5 . . ?
C3 C4 H4AB 100.3 . . ?
H4A C4 H4AB 108.1 . . ?

_refine_diff_density_max         12.193
_refine_diff_density_min         -3.889
_refine_diff_density_rms         0.810




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TPMSnI2_SnO2_1_a
_database_code_depnum_ccdc_archive 'CCDC 2090212'
loop_
_audit_author_name
_audit_author_address
'Mi Hee Jung'
;Sejong University
South Korea
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H16 I4 N2 S2 Sn'
_chemical_formula_weight         854.66

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 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1235 0.1218 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6597 1.4093 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4611 1.7922 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.7730(18)
_cell_length_b                   8.6580(17)
_cell_length_c                   28.961(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2199.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    33699
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.581
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.589
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22122
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.674
_diffrn_reflns_theta_max         33.555
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             3767
_reflns_number_gt                3353
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1967P)²+1.5687P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.175(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3767
_refine_ls_number_parameters     89
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.1587
_refine_ls_wR_factor_ref         0.2910
_refine_ls_wR_factor_gt          0.2828
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.210
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.500000 0.500000 0.500000 0.0463(3) Uani 1 2 d S . P . .
N1 N 0.9319(8) 0.5723(10) 0.5921(3) 0.085(2) Uani 1 1 d D . . . .
H1A H 0.922668 0.558212 0.561787 0.127 Uiso 1 1 calc R U . . .
H1B H 0.842405 0.555321 0.605678 0.127 Uiso 1 1 calc R U . . .
H1C H 0.961594 0.668778 0.597658 0.127 Uiso 1 1 calc R U . . .
S1 S 0.9577(12) 0.3890(16) 0.6973(2) 0.255(6) Uani 1 1 d D . . . .
C1 C 1.018(3) 0.456(3) 0.7374(6) 0.210(16) Uani 1 1 d D . . . .
H1 H 0.976039 0.435248 0.766167 0.252 Uiso 1 1 calc R U . . .
I2 I 0.30222(5) 0.19705(6) 0.50273(2) 0.0577(3) Uani 1 1 d . . . . .
C2 C 1.142(2) 0.554(2) 0.7331(5) 0.142(7) Uani 1 1 d D . . . .
H2 H 1.202119 0.592154 0.757086 0.171 Uiso 1 1 calc R U . . .
I3 I 0.52829(9) 0.48728(8) 0.60898(2) 0.0685(3) Uani 1 1 d . . . . .
C3 C 1.1604(15) 0.5852(18) 0.6863(4) 0.110(4) Uani 1 1 d D . . . .
H3 H 1.226977 0.657549 0.673794 0.133 Uiso 1 1 calc R U . . .
C4 C 1.0601(17) 0.4880(14) 0.6605(3) 0.099(4) Uani 1 1 d D . . . .
C5 C 1.0451(14) 0.4647(15) 0.6105(3) 0.096(4) Uani 1 1 d D . . . .
H5A H 1.142574 0.482030 0.595549 0.116 Uiso 1 1 calc R U . . .
H5AB H 1.013664 0.359320 0.604223 0.116 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Sn1 I2 3.1459(6) 5_666 ?
Sn1 I2 3.1459(6) . ?
Sn1 I2 3.1539(6) 8_665 ?
Sn1 I2 3.1539(6) 4_556 ?
Sn1 I3 3.1677(8) . ?
Sn1 I3 3.1678(8) 5_666 ?
N1 C5 1.462(9) . ?
S1 C1 1.402(10) . ?
S1 C4 1.637(15) . ?
C1 C2 1.386(10) . ?
C2 C3 1.392(9) . ?
C3 C4 1.428(9) . ?
C4 C5 1.469(9) . ?

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
I2 Sn1 I2 180.0 5_666 . ?
I2 Sn1 I2 90.761(15) 5_666 8_665 ?
I2 Sn1 I2 89.239(15) . 8_665 ?
I2 Sn1 I2 89.239(15) 5_666 4_556 ?
I2 Sn1 I2 90.761(15) . 4_556 ?
I2 Sn1 I2 180.0 8_665 4_556 ?
I2 Sn1 I3 90.620(15) 5_666 . ?
I2 Sn1 I3 89.378(15) . . ?
I2 Sn1 I3 93.422(15) 8_665 . ?
I2 Sn1 I3 86.578(15) 4_556 . ?
I2 Sn1 I3 89.380(15) 5_666 5_666 ?
I2 Sn1 I3 90.622(15) . 5_666 ?
I2 Sn1 I3 86.578(15) 8_665 5_666 ?
I2 Sn1 I3 93.422(15) 4_556 5_666 ?
I3 Sn1 I3 180.0 . 5_666 ?
C1 S1 C4 96.6(11) . . ?
C2 C1 S1 118.6(15) . . ?
Sn1 I2 Sn1 156.072(19) . 4_456 ?
C1 C2 C3 107.1(14) . . ?
C2 C3 C4 109.0(12) . . ?
C3 C4 C5 130.7(12) . . ?
C3 C4 S1 107.8(9) . . ?
C5 C4 S1 121.4(10) . . ?
N1 C5 C4 109.4(10) . . ?

_refine_diff_density_max         4.710
_refine_diff_density_min         -9.534
_refine_diff_density_rms         1.452



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tpmsni2_6_298k_a_pl
_database_code_depnum_ccdc_archive 'CCDC 2075248'
loop_
_audit_author_name
_audit_author_address
'Mi-Hee Jung'
;Department of Nanotechnology and Advanced Materials Engineering, Sejong University
South Korea
;
_audit_update_record             
;
2021-04-04 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H16 I4 N2 S2 Sn'
_chemical_formula_weight         854.66

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'
I I -0.4611 1.7922 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1235 0.1218 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6597 1.4093 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.7970(18)
_cell_length_b                   8.6880(17)
_cell_length_c                   29.170(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2229.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.546
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.502
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           ?
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15015
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.663
_diffrn_reflns_theta_max         33.381
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3933
_reflns_number_gt                3273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1539P)²+6.3439P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0025(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3933
_refine_ls_number_parameters     80
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.2555
_refine_ls_wR_factor_gt          0.2463
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.395
_refine_ls_shift/su_mean         0.005

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
N1I N 0.5700(10) 0.5698(11) 0.0912(3) 0.067(2) Uani 1 1 d . . . . .
H1I1 H 0.573296 0.563517 0.060721 0.100 Uiso 1 1 calc R U . . .
H1I2 H 0.543528 0.664821 0.099340 0.100 Uiso 1 1 calc R U . . .
H1I3 H 0.661131 0.547860 0.102661 0.100 Uiso 1 1 calc R U . . .
C1I C 0.3707(14) 0.5363(15) 0.2367(4) 0.194(16) Uani 1 1 d G . . . .
H1I H 0.316821 0.581199 0.260677 0.233 Uiso 1 1 calc R U . . .
C2I C 0.4828(15) 0.4195(15) 0.24102(18) 0.61(8) Uani 1 1 d G . . . .
H2I H 0.515120 0.374508 0.268254 0.728 Uiso 1 1 calc R U . . .
C3I C 0.5368(12) 0.3835(12) 0.1964(2) 0.078(4) Uani 1 1 d G . . . .
H3I H 0.610705 0.310789 0.189309 0.094 Uiso 1 1 calc R U . . .
C4I C 0.4581(14) 0.4780(11) 0.1646(2) 0.084(4) Uani 1 1 d G . . . .
S1I S 0.3555(13) 0.5725(11) 0.1895(4) 0.417(16) Uani 1 1 d G . . . .
C5I C 0.4538(16) 0.4559(19) 0.1095(4) 0.084(4) Uani 1 1 d . . . . .
H5IA H 0.480974 0.351411 0.101167 0.101 Uiso 1 1 calc R U . . .
H5IB H 0.353292 0.478397 0.097561 0.101 Uiso 1 1 calc R U . . .
I1I I -0.02876(9) 0.48741(7) 0.10905(2) 0.0525(2) Uani 1 1 d . . . . .
I2I I 0.19783(5) 0.19723(6) 0.00283(2) 0.0427(2) Uani 1 1 d . . . . .
Sn1 Sn 0.000000 0.500000 0.000000 0.0316(2) Uani 1 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N1I C5I 1.521(17) . ?
N1I H1I1 0.8900 . ?
N1I H1I2 0.8900 . ?
N1I H1I3 0.8900 . ?
C1I C2I 1.4200 . ?
C1I S1I 1.4200 . ?
C1I H1I 0.9300 . ?
C2I C3I 1.4200 . ?
C2I S1I 2.2976 . ?
C2I H2I 0.9300 . ?
C3I C4I 1.4200 . ?
C3I S1I 2.2976 . ?
C3I H3I 0.9300 . ?
C4I S1I 1.4200 . ?
C4I C5I 1.618(15) . ?
C5I H5IA 0.9700 . ?
C5I H5IB 0.9700 . ?
I1I Sn1 3.1928(9) . ?
I2I Sn1 3.1551(6) . ?
I2I Sn1 3.1637(6) 3 ?

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
C5I N1I H1I1 109.5 . . ?
C5I N1I H1I2 109.5 . . ?
H1I1 N1I H1I2 109.5 . . ?
C5I N1I H1I3 109.5 . . ?
H1I1 N1I H1I3 109.5 . . ?
H1I2 N1I H1I3 109.5 . . ?
C2I C1I S1I 108.0 . . ?
C2I C1I H1I 126.0 . . ?
S1I C1I H1I 126.0 . . ?
C3I C2I C1I 108.0 . . ?
C3I C2I S1I 72.0 . . ?
C1I C2I S1I 36.0 . . ?
C3I C2I H2I 126.0 . . ?
C1I C2I H2I 126.0 . . ?
S1I C2I H2I 162.0 . . ?
C2I C3I C4I 108.0 . . ?
C2I C3I S1I 72.0 . . ?
C4I C3I S1I 36.0 . . ?
C2I C3I H3I 126.0 . . ?
C4I C3I H3I 126.0 . . ?
S1I C3I H3I 162.0 . . ?
S1I C4I C3I 108.0 . . ?
S1I C4I C5I 124.2(8) . . ?
C3I C4I C5I 126.3(8) . . ?
C4I S1I C1I 108.0 . . ?
C4I S1I C3I 36.0 . . ?
C1I S1I C3I 72.0 . . ?
C4I S1I C2I 72.0 . . ?
C1I S1I C2I 36.0 . . ?
C3I S1I C2I 36.0 . . ?
N1I C5I C4I 104.8(12) . . ?
N1I C5I H5IA 110.8 . . ?
C4I C5I H5IA 110.8 . . ?
N1I C5I H5IB 110.8 . . ?
C4I C5I H5IB 110.8 . . ?
H5IA C5I H5IB 108.9 . . ?
Sn1 I2I Sn1 156.109(19) . 3 ?
I2I Sn1 I2I 180.0 . 5_565 ?
I2I Sn1 I2I 89.280(16) . 7_665 ?
I2I Sn1 I2I 90.720(16) 5_565 7_665 ?
I2I Sn1 I2I 90.720(16) . 3_455 ?
I2I Sn1 I2I 89.280(16) 5_565 3_455 ?
I2I Sn1 I2I 180.0 7_665 3_455 ?
I2I Sn1 I1I 90.623(14) . 5_565 ?
I2I Sn1 I1I 89.379(14) 5_565 5_565 ?
I2I Sn1 I1I 86.606(15) 7_665 5_565 ?
I2I Sn1 I1I 93.395(15) 3_455 5_565 ?
I2I Sn1 I1I 89.377(14) . . ?
I2I Sn1 I1I 90.621(14) 5_565 . ?
I2I Sn1 I1I 93.394(15) 7_665 . ?
I2I Sn1 I1I 86.606(15) 3_455 . ?
I1I Sn1 I1I 180.0 5_565 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1I C1I C2I C3I 0.0 . . . . ?
C1I C2I C3I C4I 0.0 . . . . ?
S1I C2I C3I C4I 0.0 . . . . ?
C1I C2I C3I S1I 0.0 . . . . ?
C2I C3I C4I S1I 0.0 . . . . ?
C2I C3I C4I C5I -166.4(14) . . . . ?
S1I C3I C4I C5I -166.4(14) . . . . ?
C3I C4I S1I C1I 0.0 . . . . ?
C5I C4I S1I C1I 166.7(13) . . . . ?
C5I C4I S1I C3I 166.7(13) . . . . ?
C3I C4I S1I C2I 0.0 . . . . ?
C5I C4I S1I C2I 166.7(13) . . . . ?
C2I C1I S1I C4I 0.0 . . . . ?
C2I C1I S1I C3I 0.0 . . . . ?
S1I C4I C5I N1I 96.3(12) . . . . ?
C3I C4I C5I N1I -99.4(13) . . . . ?

_refine_diff_density_max         2.993
_refine_diff_density_min         -2.838
_refine_diff_density_rms         0.366



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TFFSnI2_1_a
_database_code_depnum_ccdc_archive 'CCDC 2075249'
loop_
_audit_author_name
_audit_author_address
'Mi-Hee Jung'
;Department of Nanotechnology and Advanced Materials Engineering, Sejong University
South Korea
;
_audit_update_record             
;
2021-04-04 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H24 I4 N2 O2 Sn'
_chemical_formula_weight         830.60

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'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.2796(10)
_cell_length_b                   8.7331(6)
_cell_length_c                   8.7397(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.181(6)
_cell_angle_gamma                90
_cell_volume                     1241.64(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.002
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15752
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_av_R_equivalents  0.1321
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.647
_diffrn_reflns_theta_max         30.113
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3349
_reflns_number_gt                3031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3349
_refine_ls_number_parameters     88
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.3974
_refine_ls_R_factor_gt           0.3860
_refine_ls_wR_factor_ref         0.7714
_refine_ls_wR_factor_gt          0.7606
_refine_ls_goodness_of_fit_ref   4.333
_refine_ls_restrained_S_all      4.359
_refine_ls_shift/su_max          1.404
_refine_ls_shift/su_mean         0.206

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 0.500000 0.500000 0.500000 0.0057(13) Uani 1 2 d S . P . .
O1 O 0.203(6) 0.577(16) 0.760(16) 1.0(6) Uani 1 1 d D . . . .
N1 N 0.319(3) 0.457(5) 1.061(5) 0.003(8) Uani 1 1 d . . . . .
H1A H 0.366602 0.409089 1.076345 0.004 Uiso 1 1 calc R U . . .
H1B H 0.323060 0.552685 1.095544 0.004 Uiso 1 1 calc R U . . .
H1C H 0.279996 0.408058 1.111016 0.004 Uiso 1 1 calc R U . . .
C1 C 0.232(5) 0.528(19) 0.911(15) 0.4(6) Uani 1 1 d D . . . .
H1 H 0.248202 0.627657 0.954588 0.521 Uiso 1 1 calc R U . . .
I002 I 0.5031(2) 0.2057(4) 0.2947(4) 0.0062(12) Uani 1 1 d . . . . .
C2 C 0.170(7) 0.485(13) 1.018(12) 0.5(6) Uani 1 1 d D . . . .
H2A H 0.186533 0.507605 1.123568 0.545 Uiso 1 1 calc R U . . .
H2B H 0.153854 0.378721 1.008522 0.545 Uiso 1 1 calc R U . . .
I003 I 0.3064(3) 0.4647(7) 0.4754(7) 0.0288(16) Uani 1 1 d . . . . .
C3 C 0.105(5) 0.589(17) 0.960(9) 0.4(4) Uani 1 1 d D . . . .
H3A H 0.095082 0.668590 1.035562 0.501 Uiso 1 1 calc R U . . .
H3B H 0.053738 0.532794 0.943152 0.501 Uiso 1 1 calc R U . . .
C4 C 0.130(5) 0.661(15) 0.814(9) 0.3(3) Uani 1 1 d D . . . .
H4A H 0.085005 0.654337 0.737141 0.334 Uiso 1 1 calc R U . . .
H4AB H 0.142938 0.768113 0.829874 0.334 Uiso 1 1 calc R U . . .
C5 C 0.301(4) 0.459(9) 0.93(2) 0.06(5) Uani 1 1 d . . . . .
H5A H 0.295765 0.354961 0.887755 0.074 Uiso 1 1 calc R U . . .
H5B H 0.342437 0.511703 0.870987 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Sn1 I002 3.136(3) 3_666 ?
Sn1 I002 3.136(3) . ?
Sn1 I002 3.139(3) 4_566 ?
Sn1 I002 3.139(3) 2_655 ?
Sn1 I003 3.166(5) . ?
Sn1 I003 3.166(5) 3_666 ?
O1 C1 1.455(19) . ?
O1 C4 1.49(4) . ?
N1 C5 1.20(18) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 C5 1.27(12) . ?
C1 C2 1.456(11) . ?
C1 H1 0.9800 . ?
C2 C3 1.47(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.50(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4AB 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?

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
I002 Sn1 I002 180.00(7) 3_666 . ?
I002 Sn1 I002 89.98(2) 3_666 4_566 ?
I002 Sn1 I002 90.02(2) . 4_566 ?
I002 Sn1 I002 90.02(2) 3_666 2_655 ?
I002 Sn1 I002 89.98(2) . 2_655 ?
I002 Sn1 I002 180.0 4_566 2_655 ?
I002 Sn1 I003 94.66(13) 3_666 . ?
I002 Sn1 I003 85.34(13) . . ?
I002 Sn1 I003 89.13(12) 4_566 . ?
I002 Sn1 I003 90.87(12) 2_655 . ?
I002 Sn1 I003 85.34(13) 3_666 3_666 ?
I002 Sn1 I003 94.66(13) . 3_666 ?
I002 Sn1 I003 90.87(12) 4_566 3_666 ?
I002 Sn1 I003 89.13(12) 2_655 3_666 ?
I003 Sn1 I003 180.0 . 3_666 ?
C1 O1 C4 96(6) . . ?
C5 N1 H1A 109.3 . . ?
C5 N1 H1B 109.7 . . ?
H1A N1 H1B 109.5 . . ?
C5 N1 H1C 109.4 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C5 C1 C2 116(10) . . ?
C5 C1 O1 120(10) . . ?
C2 C1 O1 116.6(18) . . ?
C5 C1 H1 98.3 . . ?
C2 C1 H1 97.3 . . ?
O1 C1 H1 102.2 . . ?
Sn1 I002 Sn1 159.77(12) . 2_645 ?
C1 C2 C3 98(5) . . ?
C1 C2 H2A 114.8 . . ?
C3 C2 H2A 116.3 . . ?
C1 C2 H2B 111.6 . . ?
C3 C2 H2B 105.7 . . ?
H2A C2 H2B 109.9 . . ?
C2 C3 C4 110(2) . . ?
C2 C3 H3A 104.0 . . ?
C4 C3 H3A 100.7 . . ?
C2 C3 H3B 115.4 . . ?
C4 C3 H3B 117.0 . . ?
H3A C3 H3B 108.2 . . ?
O1 C4 C3 108(2) . . ?
O1 C4 H4A 102.0 . . ?
C3 C4 H4A 101.6 . . ?
O1 C4 H4AB 116.2 . . ?
C3 C4 H4AB 118.1 . . ?
H4A C4 H4AB 108.4 . . ?
N1 C5 C1 107(10) . . ?
N1 C5 H5A 111.0 . . ?
C1 C5 H5A 110.8 . . ?
N1 C5 H5B 110.8 . . ?
C1 C5 H5B 108.4 . . ?
H5A C5 H5B 108.9 . . ?

_refine_diff_density_max         81.354
_refine_diff_density_min         -11.091
_refine_diff_density_rms         2.410



