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#$Date: 2019-11-15 02:05:54 +0200 (Fri, 15 Nov 2019) $
#$Revision: 227840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/19/7701933.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_7701933
loop_
_publ_author_name
'Yadav, Chote Lal'
'Rajput, Gunjan'
'Manar, Krishna K.'
'Kumari, Kavita'
'Drew, Michael G. B.'
'Singh, Nanhai'
_publ_section_title
;
 Cooperative metal-ligand influence on the formation of coordination
 polymers, and conducting and photophysical properties of Tl(i)
 β-oxodithioester complexes.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16264
_journal_page_last               16278
_journal_paper_doi               10.1039/c8dt03694b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C20 H16 F2 O2 S4 Tl2'
_chemical_formula_weight         863.31
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-08-10 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.937(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9716(9)
_cell_length_b                   6.0317(2)
_cell_length_c                   22.2375(11)
_cell_measurement_reflns_used    14165
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.45
_cell_volume                     2236.0(2)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-97, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.1217
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14165
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         3.454
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_exptl_absorpt_coefficient_mu    14.801
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.565
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         4.490
_refine_diff_density_min         -4.727
_refine_diff_density_rms         0.592
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         6452
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1439P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.2463
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4715
_reflns_number_total             6452
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03694b2.cif
_cod_data_source_block           6
_cod_original_cell_volume        2235.99(19)
_cod_database_code               7701933
_shelx_shelxl_version_number     2016/6
_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'
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
Tl1 Tl 0.49792(4) 0.48228(9) -0.17337(2) 0.02403(19) Uani 1 1 d . .
Tl2 Tl 0.60048(3) 0.82260(8) -0.00264(2) 0.02074(18) Uani 1 1 d . .
O11 O 0.6388(6) 0.5468(16) -0.0842(4) 0.021(2) Uani 1 1 d . .
C12 C 0.7065(7) 0.5781(18) -0.0905(6) 0.012(2) Uani 1 1 d . .
C13 C 0.7198(8) 0.749(2) -0.1295(6) 0.016(2) Uani 1 1 d . .
H21 H 0.769114 0.751711 -0.134177 0.019 Uiso 1 1 calc R U
C14 C 0.6634(8) 0.913(2) -0.1616(6) 0.017(2) Uani 1 1 d . .
S15 S 0.5673(2) 0.9487(6) -0.16714(17) 0.0243(7) Uani 1 1 d . .
S16 S 0.6901(2) 1.1279(6) -0.20424(16) 0.0215(7) Uani 1 1 d . .
C17 C 0.7928(9) 1.090(3) -0.1916(7) 0.028(3) Uani 1 1 d . .
H25A H 0.824723 1.102371 -0.146240 0.043 Uiso 1 1 calc R U
H25B H 0.809045 1.200703 -0.215163 0.043 Uiso 1 1 calc R U
H25C H 0.800152 0.945243 -0.206707 0.043 Uiso 1 1 calc R U
C21 C 0.7737(7) 0.430(2) -0.0563(6) 0.012(2) Uani 1 1 d . U
C22 C 0.7573(10) 0.234(3) -0.0287(6) 0.026(3) Uani 1 1 d . .
H22 H 0.704648 0.207705 -0.032754 0.031 Uiso 1 1 calc R U
C23 C 0.8133(9) 0.082(2) 0.0033(6) 0.020(3) Uani 1 1 d . .
H23 H 0.799767 -0.046406 0.020119 0.024 Uiso 1 1 calc R U
C24 C 0.8916(11) 0.125(3) 0.0099(7) 0.031(4) Uani 1 1 d . .
F24 F 0.9506(6) -0.0264(13) 0.0428(5) 0.030(2) Uani 1 1 d . .
C25 C 0.9132(10) 0.310(2) -0.0157(7) 0.026(3) Uani 1 1 d . .
H25 H 0.966177 0.332456 -0.011205 0.031 Uiso 1 1 calc R U
C26 C 0.8550(8) 0.459(2) -0.0480(7) 0.021(3) Uani 1 1 d . .
H26 H 0.869377 0.585590 -0.065194 0.025 Uiso 1 1 calc R U
O41 O 0.7436(7) 0.6169(15) 0.0817(5) 0.028(2) Uani 1 1 d . .
C42 C 0.7769(9) 0.451(2) 0.1152(6) 0.016(2) Uani 1 1 d . .
C43 C 0.7295(9) 0.278(2) 0.1311(6) 0.019(3) Uani 1 1 d . .
H43 H 0.759778 0.166623 0.158244 0.023 Uiso 1 1 calc R U
C44 C 0.6491(9) 0.254(2) 0.1128(6) 0.018(3) Uani 1 1 d . .
S45 S 0.5726(3) 0.4093(6) 0.06081(18) 0.0278(8) Uani 1 1 d . .
S46 S 0.6089(2) 0.0298(5) 0.14229(15) 0.0189(7) Uani 1 1 d . .
C47 C 0.6931(10) -0.130(2) 0.1952(6) 0.025(3) Uani 1 1 d . .
H47A H 0.721869 -0.191688 0.170463 0.037 Uiso 1 1 calc R U
H47B H 0.673967 -0.247144 0.214772 0.037 Uiso 1 1 calc R U
H47C H 0.728178 -0.035007 0.228415 0.037 Uiso 1 1 calc R U
C51 C 0.8662(9) 0.425(2) 0.1403(6) 0.019(3) Uani 1 1 d . .
C52 C 0.9079(9) 0.240(2) 0.1709(7) 0.024(3) Uani 1 1 d . .
H52 H 0.880267 0.119142 0.178038 0.029 Uiso 1 1 calc R U
C53 C 0.9899(9) 0.232(2) 0.1910(7) 0.027(3) Uani 1 1 d . .
H53 H 1.017807 0.108937 0.213175 0.032 Uiso 1 1 calc R U
C54 C 1.0302(11) 0.405(3) 0.1785(8) 0.029(3) Uani 1 1 d . .
F54 F 1.1133(6) 0.4004(16) 0.1998(5) 0.036(2) Uani 1 1 d . .
C55 C 0.9911(11) 0.595(3) 0.1483(8) 0.031(3) Uani 1 1 d . .
H55 H 1.019704 0.713836 0.140878 0.037 Uiso 1 1 calc R U
C56 C 0.9078(9) 0.607(2) 0.1290(7) 0.024(3) Uani 1 1 d . .
H56 H 0.880171 0.733555 0.108966 0.029 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'
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'
Tl Tl -2.8358 9.6688 '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'
F F 0.0171 0.0103 '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
O11 Tl1 S15 64.1(2) . .
O11 Tl1 S45 86.1(2) . 3_665
S15 Tl1 S45 92.83(9) . 3_665
O11 Tl1 S15 133.1(2) . 2_644
S15 Tl1 S15 94.60(9) . 2_644
S45 Tl1 S15 138.79(10) 3_665 2_644
O11 Tl1 S15 82.8(2) . 1_545
S15 Tl1 S15 136.39(13) . 1_545
S45 Tl1 S15 113.29(8) 3_665 1_545
S15 Tl1 S15 87.92(10) 2_644 1_545
O11 Tl1 S16 157.1(2) . 2_644
S15 Tl1 S16 93.55(9) . 2_644
S45 Tl1 S16 90.42(9) 3_665 2_644
S15 Tl1 S16 48.72(9) 2_644 2_644
S15 Tl1 S16 119.17(9) 1_545 2_644
O11 Tl1 S46 99.4(2) . 3_665
S15 Tl1 S46 59.58(9) . 3_665
S45 Tl1 S46 47.45(8) 3_665 3_665
S15 Tl1 S46 104.34(9) 2_644 3_665
S15 Tl1 S46 159.89(8) 1_545 3_665
S16 Tl1 S46 62.55(7) 2_644 3_665
O11 Tl1 Tl2 40.9(2) . .
S15 Tl1 Tl2 57.51(7) . .
S45 Tl1 Tl2 50.11(7) 3_665 .
S15 Tl1 Tl2 151.97(6) 2_644 .
S15 Tl1 Tl2 113.64(7) 1_545 .
S16 Tl1 Tl2 123.60(5) 2_644 .
S46 Tl1 Tl2 61.05(5) 3_665 .
O11 Tl1 Tl1 100.8(2) . 2_654
S15 Tl1 Tl1 46.16(7) . 2_654
S45 Tl1 Tl1 123.93(6) 3_665 2_654
S15 Tl1 Tl1 48.51(6) 2_644 2_654
S15 Tl1 Tl1 122.77(6) 1_545 2_654
S16 Tl1 Tl1 62.84(6) 2_644 2_654
S46 Tl1 Tl1 76.69(5) 3_665 2_654
Tl2 Tl1 Tl1 103.487(12) . 2_654
O11 Tl1 Tl1 112.7(2) . 2_644
S15 Tl1 Tl1 121.36(7) . 2_644
S45 Tl1 Tl1 145.32(7) 3_665 2_644
S15 Tl1 Tl1 41.97(7) 2_644 2_644
S15 Tl1 Tl1 46.01(6) 1_545 2_644
S16 Tl1 Tl1 82.43(5) 2_644 2_644
S46 Tl1 Tl1 144.51(6) 3_665 2_644
Tl2 Tl1 Tl1 153.37(2) . 2_644
Tl1 Tl1 Tl1 82.537(17) 2_654 2_644
O11 Tl2 O41 77.4(3) . .
O11 Tl2 S45 86.2(2) . .
O41 Tl2 S45 66.1(2) . .
O11 Tl2 S45 85.0(2) . 3_665
O41 Tl2 S45 125.3(2) . 3_665
S45 Tl2 S45 61.30(12) . 3_665
O11 Tl2 S46 156.7(2) . 1_565
O41 Tl2 S46 80.0(2) . 1_565
S45 Tl2 S46 79.40(9) . 1_565
S45 Tl2 S46 103.60(9) 3_665 1_565
O11 Tl2 S15 55.6(2) . .
O41 Tl2 S15 122.3(2) . .
S45 Tl2 S15 131.89(10) . .
S45 Tl2 S15 85.06(9) 3_665 .
S46 Tl2 S15 145.53(8) 1_565 .
O11 Tl2 Tl1 38.5(2) . .
O41 Tl2 Tl1 112.07(19) . .
S45 Tl2 Tl1 85.59(8) . .
S45 Tl2 Tl1 51.36(7) 3_665 .
S46 Tl2 Tl1 154.93(6) 1_565 .
S15 Tl2 Tl1 46.43(6) . .
O11 Tl2 Tl2 139.0(2) . 3_675
O41 Tl2 Tl2 140.65(19) . 3_675
S45 Tl2 Tl2 96.48(8) . 3_675
S45 Tl2 Tl2 61.55(8) 3_665 3_675
S46 Tl2 Tl2 61.69(7) 1_565 3_675
S15 Tl2 Tl2 95.93(6) . 3_675
Tl1 Tl2 Tl2 100.70(2) . 3_675
C12 O11 Tl1 129.0(7) . .
C12 O11 Tl2 117.7(7) . .
Tl1 O11 Tl2 100.5(3) . .
O11 C12 C13 123.5(11) . .
O11 C12 C21 118.8(10) . .
C13 C12 C21 117.6(11) . .
C14 C13 C12 124.5(12) . .
C14 C13 H21 117.8 . .
C12 C13 H21 117.8 . .
C13 C14 S15 130.2(10) . .
C13 C14 S16 119.9(10) . .
S15 C14 S16 109.9(7) . .
C14 S15 Tl1 105.9(5) . .
C14 S15 Tl1 91.6(4) . 2_654
Tl1 S15 Tl1 91.87(10) . 2_654
C14 S15 Tl1 117.7(5) . 1_565
Tl1 S15 Tl1 136.39(13) . 1_565
Tl1 S15 Tl1 85.48(8) 2_654 1_565
C14 S15 Tl2 97.1(5) . .
Tl1 S15 Tl2 76.07(7) . .
Tl1 S15 Tl2 166.66(14) 2_654 .
Tl1 S15 Tl2 99.24(9) 1_565 .
C14 S16 C17 107.1(7) . .
C14 S16 Tl1 81.9(4) . 2_654
C17 S16 Tl1 136.1(5) . 2_654
S16 C17 H25A 109.5 . .
S16 C17 H25B 109.5 . .
H25A C17 H25B 109.5 . .
S16 C17 H25C 109.5 . .
H25A C17 H25C 109.5 . .
H25B C17 H25C 109.5 . .
C22 C21 C26 115.0(12) . .
C22 C21 C12 118.1(11) . .
C26 C21 C12 126.9(11) . .
C23 C22 C21 124.1(15) . .
C23 C22 H22 117.9 . .
C21 C22 H22 117.9 . .
C22 C23 C24 117.2(13) . .
C22 C23 H23 121.4 . .
C24 C23 H23 121.4 . .
C25 C24 F24 118.4(16) . .
C25 C24 C23 122.9(15) . .
F24 C24 C23 118.8(13) . .
C26 C25 C24 118.4(15) . .
C26 C25 H25 120.8 . .
C24 C25 H25 120.8 . .
C25 C26 C21 122.3(12) . .
C25 C26 H26 118.8 . .
C21 C26 H26 118.8 . .
C42 O41 Tl2 148.4(9) . .
O41 C42 C43 121.2(13) . .
O41 C42 C51 120.6(12) . .
C43 C42 C51 118.2(11) . .
C44 C43 C42 130.6(13) . .
C44 C43 H43 114.7 . .
C42 C43 H43 114.7 . .
C43 C44 S45 130.1(10) . .
C43 C44 S46 120.4(10) . .
S45 C44 S46 109.5(8) . .
C44 S45 Tl2 122.7(5) . .
C44 S45 Tl2 116.6(5) . 3_665
Tl2 S45 Tl2 118.70(12) . 3_665
C44 S45 Tl1 92.1(4) . 3_665
Tl2 S45 Tl1 112.04(12) . 3_665
Tl2 S45 Tl1 78.53(9) 3_665 3_665
C44 S46 C47 106.9(7) . .
C44 S46 Tl2 79.0(4) . 1_545
C47 S46 Tl2 98.7(5) . 1_545
C44 S46 Tl1 76.9(4) . 3_665
C47 S46 Tl1 131.7(5) . 3_665
Tl2 S46 Tl1 128.52(10) 1_545 3_665
S46 C47 H47A 109.5 . .
S46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
S46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C52 C51 C56 119.7(14) . .
C52 C51 C42 125.4(12) . .
C56 C51 C42 114.9(12) . .
C53 C52 C51 120.7(14) . .
C53 C52 H52 119.7 . .
C51 C52 H52 119.7 . .
C54 C53 C52 119.8(14) . .
C54 C53 H53 120.1 . .
C52 C53 H53 120.1 . .
C53 C54 C55 121.6(16) . .
C53 C54 F54 120.1(14) . .
C55 C54 F54 118.1(14) . .
C54 C55 C56 118.8(15) . .
C54 C55 H55 120.6 . .
C56 C55 H55 120.6 . .
C55 C56 C51 119.3(14) . .
C55 C56 H56 120.3 . .
C51 C56 H56 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tl1 O11 2.596(10) .
Tl1 S15 3.059(4) .
Tl1 S45 3.266(4) 3_665
Tl1 S15 3.300(4) 2_644
Tl1 S15 3.436(3) 1_545
Tl1 S16 3.567(4) 2_644
Tl1 S46 3.717(4) 3_665
Tl1 Tl2 4.0983(7) .
Tl1 Tl1 4.5723(8) 2_654
Tl1 Tl1 4.5723(8) 2_644
Tl2 O11 2.732(9) .
Tl2 O41 2.840(12) .
Tl2 S45 2.998(3) .
Tl2 S45 3.209(4) 3_665
Tl2 S46 3.407(3) 1_565
Tl2 S15 3.562(3) .
Tl2 Tl2 4.2372(11) 3_675
O11 C12 1.290(16) .
C12 C13 1.424(16) .
C12 C21 1.468(17) .
C13 C14 1.408(18) .
C13 H21 0.9300 .
C14 S15 1.698(14) .
C14 S16 1.773(14) .
S16 C17 1.775(17) .
C17 H25A 0.9600 .
C17 H25B 0.9600 .
C17 H25C 0.9600 .
C21 C22 1.412(19) .
C21 C26 1.415(18) .
C22 C23 1.35(2) .
C22 H22 0.9300 .
C23 C24 1.38(2) .
C23 H23 0.9300 .
C24 C25 1.37(2) .
C24 F24 1.383(17) .
C25 C26 1.36(2) .
C25 H25 0.9300 .
C26 H26 0.9300 .
O41 C42 1.258(16) .
C42 C43 1.471(17) .
C42 C51 1.50(2) .
C43 C44 1.356(19) .
C43 H43 0.9300 .
C44 S45 1.707(13) .
C44 S46 1.771(14) .
S46 C47 1.808(15) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C51 C52 1.374(19) .
C51 C56 1.399(18) .
C52 C53 1.37(2) .
C52 H52 0.9300 .
C53 C54 1.36(2) .
C53 H53 0.9300 .
C54 C55 1.38(2) .
C54 F54 1.389(19) .
C55 C56 1.40(2) .
C55 H55 0.9300 .
C56 H56 0.9300 .
