#------------------------------------------------------------------------------
#$Date: 2021-11-19 02:05:48 +0200 (Fri, 19 Nov 2021) $
#$Revision: 270758 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/88/7708890.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_7708890
loop_
_publ_author_name
'Brune, Veronika'
'Raydan, Nidal'
'Sutorius, Anja'
'Hartl, Fabian'
'Purohit, Bhagyesh'
'Gahlot, Sweta'
'Bargiela, Pascal'
'Burel, Laurence'
'Wilhelm, Michael'
'Hegemann, Corinna'
'Atamtürk, Ufuk'
'Mathur, Sanjay'
'Mishra, Shashank'
_publ_section_title
;
 Single source precursor route to nanometric tin chalcogenides.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt02964a
_journal_year                    2021
_chemical_formula_moiety         'C6 H12 Cl3 N S2 Sn'
_chemical_formula_sum            'C6 H12 Cl3 N S2 Sn'
_chemical_formula_weight         387.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2021-08-23 deposited with the CCDC.	2021-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.8805(7)
_cell_length_b                   11.8026(4)
_cell_length_c                   12.5545(4)
_cell_measurement_reflns_used    17386
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.497
_cell_measurement_theta_min      2.413
_cell_volume                     2501.28(16)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'IPDS 2 T (Stoe & Cie)'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1809
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            49534
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.413
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.976
_exptl_absorpt_correction_T_max  0.6581
_exptl_absorpt_correction_T_min  0.5071
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The absorption correction (X-RED; Stoe & Cie, 2001)
was performed after optimizing the crystal shape
using X-SHAPE (Stoe & Cie, 1999).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   'not measured'
_exptl_transmission_factor_min   'not measured'
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1.05(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4619
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0462
_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)+(0.0461P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3163
_reflns_number_total             4619
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02964a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7708890
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'
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
Sn2 Sn 0.30756(6) 0.98258(10) 0.05184(8) 0.0266(2) Uani 1 1 d . . . . .
Cl6 Cl 0.4173(3) 1.1391(5) -0.1035(4) 0.0506(12) Uani 1 1 d . . . . .
Cl5 Cl 0.4147(4) 0.8962(5) -0.1439(4) 0.0598(15) Uani 1 1 d . . . . .
Cl4 Cl 0.4366(2) 0.9796(4) 0.1376(3) 0.0377(9) Uani 1 1 d . . . . .
S4 S 0.2619(3) 1.1442(4) 0.1476(4) 0.0420(11) Uani 1 1 d . . . . .
S3 S 0.2785(3) 0.7959(4) 0.1106(4) 0.0407(11) Uani 1 1 d . . . . .
N2 N 0.1769(9) 0.9757(14) -0.0110(11) 0.038(3) Uani 1 1 d . . . . .
C12 C 0.3576(10) 1.0140(17) -0.1047(13) 0.041(4) Uani 1 1 d . . . . .
H12 H 0.3143 1.0243 -0.1558 0.050 Uiso 1 1 calc R U . . .
C8 C 0.1349(10) 0.8974(15) 0.0621(18) 0.036(4) Uani 1 1 d . . . . .
H8A H 0.0812 0.8861 0.0368 0.043 Uiso 1 1 calc R U . . .
H8B H 0.1321 0.9312 0.1324 0.043 Uiso 1 1 calc R U . . .
C11 C 0.1699(13) 0.931(2) -0.1219(15) 0.053(6) Uani 1 1 d . . . . .
H11A H 0.1968 0.9811 -0.1701 0.079 Uiso 1 1 calc R U . . .
H11B H 0.1933 0.8571 -0.1256 0.079 Uiso 1 1 calc R U . . .
H11C H 0.1150 0.9264 -0.1413 0.079 Uiso 1 1 calc R U . . .
C9 C 0.1456(13) 1.0930(16) -0.0049(19) 0.048(5) Uani 1 1 d . . . . .
H9A H 0.0892 1.0916 -0.0196 0.058 Uiso 1 1 calc R U . . .
H9B H 0.1708 1.1385 -0.0596 0.058 Uiso 1 1 calc R U . . .
C7 C 0.1756(9) 0.7858(13) 0.0695(17) 0.037(4) Uani 1 1 d . . . . .
H7A H 0.1732 0.7489 0.0005 0.044 Uiso 1 1 calc R U . . .
H7B H 0.1473 0.7386 0.1199 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1589(11) 1.1476(17) 0.1007(18) 0.048(5) Uani 1 1 d . . . . .
H10A H 0.1258 1.1101 0.1530 0.058 Uiso 1 1 calc R U . . .
H10B H 0.1419 1.2259 0.0964 0.058 Uiso 1 1 calc R U . . .
Sn1 Sn 0.37349(6) 0.48450(10) 0.31789(8) 0.0263(2) Uani 1 1 d . . . . .
Cl2 Cl 0.1991(3) 0.3740(5) 0.3067(5) 0.0487(13) Uani 1 1 d . . . . .
Cl1 Cl 0.3413(3) 0.4757(5) 0.5081(3) 0.0384(10) Uani 1 1 d . . . . .
Cl3 Cl 0.2040(3) 0.6185(4) 0.3318(4) 0.0437(11) Uani 1 1 d . . . . .
S1 S 0.4327(3) 0.3015(4) 0.3283(5) 0.0434(11) Uani 1 1 d . . . . .
S2 S 0.4464(3) 0.6559(4) 0.3351(4) 0.0396(11) Uani 1 1 d . . . . .
N1 N 0.4250(7) 0.4832(12) 0.1457(9) 0.025(3) Uani 1 1 d . . . . .
C6 C 0.2498(8) 0.4966(16) 0.2724(13) 0.034(4) Uani 1 1 d . . . . .
H6 H 0.2472 0.5052 0.1948 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4491(11) 0.5976(14) 0.1176(14) 0.034(4) Uani 1 1 d . . . . .
H3A H 0.4022 0.6413 0.1002 0.041 Uiso 1 1 calc R U . . .
H3B H 0.4819 0.5941 0.0542 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3686(10) 0.4419(16) 0.0639(14) 0.041(4) Uani 1 1 d . . . . .
H5A H 0.3521 0.3664 0.0814 0.062 Uiso 1 1 calc R U . . .
H5B H 0.3232 0.4909 0.0619 0.062 Uiso 1 1 calc R U . . .
H5C H 0.3940 0.4418 -0.0045 0.062 Uiso 1 1 calc R U . . .
C1 C 0.4750(14) 0.2916(17) 0.1937(18) 0.052(6) Uani 1 1 d . . . . .
H1A H 0.5228 0.2461 0.1959 0.062 Uiso 1 1 calc R U . . .
H1B H 0.4375 0.2543 0.1469 0.062 Uiso 1 1 calc R U . . .
C2 C 0.4942(11) 0.4065(15) 0.1502(15) 0.042(5) Uani 1 1 d . . . . .
H2A H 0.5348 0.4409 0.1944 0.050 Uiso 1 1 calc R U . . .
H2B H 0.5158 0.3981 0.0791 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4950(13) 0.6596(15) 0.2047(16) 0.045(5) Uani 1 1 d . . . . .
H4A H 0.5020 0.7380 0.1835 0.054 Uiso 1 1 calc R U . . .
H4B H 0.5471 0.6258 0.2112 0.054 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C12 Sn2 N2 93.9(6) . . ?
C12 Sn2 S3 121.3(6) . . ?
N2 Sn2 S3 83.0(4) . . ?
C12 Sn2 S4 116.5(5) . . ?
N2 Sn2 S4 83.9(4) . . ?
S3 Sn2 S4 121.3(2) . . ?
C12 Sn2 Cl4 93.1(5) . . ?
N2 Sn2 Cl4 172.8(4) . . ?
S3 Sn2 Cl4 91.97(17) . . ?
S4 Sn2 Cl4 94.45(18) . . ?
C10 S4 Sn2 99.3(7) . . ?
C7 S3 Sn2 99.8(5) . . ?
C8 N2 C9 112.3(15) . . ?
C8 N2 C11 108.6(16) . . ?
C9 N2 C11 110.5(16) . . ?
C8 N2 Sn2 105.2(11) . . ?
C9 N2 Sn2 106.6(11) . . ?
C11 N2 Sn2 113.6(11) . . ?
Cl5 C12 Cl6 110.3(9) . . ?
Cl5 C12 Sn2 109.3(9) . . ?
Cl6 C12 Sn2 110.7(9) . . ?
Cl5 C12 H12 108.8 . . ?
Cl6 C12 H12 108.8 . . ?
Sn2 C12 H12 108.8 . . ?
N2 C8 C7 111.7(14) . . ?
N2 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C9 C10 113.3(16) . . ?
N2 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N2 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C8 C7 S3 113.7(12) . . ?
C8 C7 H7A 108.8 . . ?
S3 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
S3 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C10 S4 114.7(14) . . ?
C9 C10 H10A 108.6 . . ?
S4 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
S4 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C6 Sn1 N1 96.6(5) . . ?
C6 Sn1 S2 117.8(5) . . ?
N1 Sn1 S2 84.1(3) . . ?
C6 Sn1 S1 118.5(5) . . ?
N1 Sn1 S1 83.6(4) . . ?
S2 Sn1 S1 123.30(17) . . ?
C6 Sn1 Cl1 92.6(4) . . ?
N1 Sn1 Cl1 170.5(3) . . ?
S2 Sn1 Cl1 93.59(17) . . ?
S1 Sn1 Cl1 90.08(19) . . ?
C1 S1 Sn1 99.8(6) . . ?
C4 S2 Sn1 99.8(6) . . ?
C3 N1 C2 110.9(13) . . ?
C3 N1 C5 108.5(13) . . ?
C2 N1 C5 109.5(14) . . ?
C3 N1 Sn1 108.9(9) . . ?
C2 N1 Sn1 105.3(9) . . ?
C5 N1 Sn1 113.9(9) . . ?
Cl2 C6 Cl3 110.7(8) . . ?
Cl2 C6 Sn1 110.8(9) . . ?
Cl3 C6 Sn1 111.0(8) . . ?
Cl2 C6 H6 108.1 . . ?
Cl3 C6 H6 108.1 . . ?
Sn1 C6 H6 108.1 . . ?
N1 C3 C4 114.4(14) . . ?
N1 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N1 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C1 S1 111.2(13) . . ?
C2 C1 H1A 109.4 . . ?
S1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
S1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C1 113.4(15) . . ?
N1 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C3 C4 S2 113.7(13) . . ?
C3 C4 H4A 108.8 . . ?
S2 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
S2 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
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
Sn2 C12 2.171(16) . ?
Sn2 N2 2.345(15) . ?
Sn2 S3 2.375(5) . ?
Sn2 S4 2.383(5) . ?
Sn2 Cl4 2.430(4) . ?
Cl6 C12 1.79(2) . ?
Cl5 C12 1.761(19) . ?
S4 C10 1.84(2) . ?
S3 C7 1.816(16) . ?
N2 C8 1.48(2) . ?
N2 C9 1.48(2) . ?
N2 C11 1.49(2) . ?
C12 H12 0.9800 . ?
C8 C7 1.49(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 C10 1.49(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
Sn1 C6 2.170(14) . ?
Sn1 N1 2.330(12) . ?
Sn1 S2 2.378(5) . ?
Sn1 S1 2.383(5) . ?
Sn1 Cl1 2.451(4) . ?
Cl2 C6 1.735(19) . ?
Cl3 C6 1.796(18) . ?
S1 C1 1.84(2) . ?
S2 C4 1.83(2) . ?
N1 C3 1.45(2) . ?
N1 C2 1.48(2) . ?
N1 C5 1.483(19) . ?
C6 H6 0.9800 . ?
C3 C4 1.53(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C1 C2 1.50(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
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
C9 N2 C8 C7 -169.9(16) . . . . ?
C11 N2 C8 C7 68(2) . . . . ?
Sn2 N2 C8 C7 -54.4(18) . . . . ?
C8 N2 C9 C10 65(2) . . . . ?
C11 N2 C9 C10 -173.6(17) . . . . ?
Sn2 N2 C9 C10 -49.8(18) . . . . ?
N2 C8 C7 S3 56(2) . . . . ?
Sn2 S3 C7 C8 -25.7(15) . . . . ?
N2 C9 C10 S4 53(2) . . . . ?
Sn2 S4 C10 C9 -24.8(15) . . . . ?
C2 N1 C3 C4 -70.7(17) . . . . ?
C5 N1 C3 C4 169.1(15) . . . . ?
Sn1 N1 C3 C4 44.7(16) . . . . ?
Sn1 S1 C1 C2 28.0(17) . . . . ?
C3 N1 C2 C1 171.8(16) . . . . ?
C5 N1 C2 C1 -68.5(19) . . . . ?
Sn1 N1 C2 C1 54.3(18) . . . . ?
S1 C1 C2 N1 -58(2) . . . . ?
N1 C3 C4 S2 -50.5(19) . . . . ?
Sn1 S2 C4 C3 27.0(14) . . . . ?
