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#$Date: 2025-04-05 06:44:06 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299014 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/35/7063551.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_7063551
loop_
_publ_author_name
'Yadav, Chote Lal'
Anamika,
'Singh, Rajan'
'Kumar, Akhilesh'
'Singh, Rakesh K.'
'Drew, Michael G. B.'
'Manar, Krishna K.'
'Singh, Nanhai'
_publ_section_title
;
 Anti-leishmanial study of discrete tetrahedral zinc(ii) β-oxodithioester
 complexes
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              484
_journal_page_last               496
_journal_paper_doi               10.1039/D4NJ04275A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C16 H14 O4 S4 Zn'
_chemical_formula_weight         463.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-10-29 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.665(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.5268(14)
_cell_length_b                   4.7097(3)
_cell_length_c                   16.8095(9)
_cell_measurement_reflns_used    13594
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      3.551
_cell_volume                     1816.80(19)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER D8 QUEST area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13594
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_min         3.551
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.830
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0249P)²+6.8237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1979
_reflns_number_total             2266
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj04275a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7063550--7063552.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7063551
_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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'
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
Zn1 Zn 0.500000 0.90791(9) 0.750000 0.02280(12) Uani 1 2 d S T P . .
O11 O 0.43214(7) 0.6652(4) 0.73373(10) 0.0219(4) Uani 1 1 d . . . . .
C12 C 0.38900(11) 0.6291(5) 0.66510(15) 0.0229(5) Uani 1 1 d . . . . .
C13 C 0.37801(12) 0.7693(6) 0.58649(15) 0.0287(6) Uani 1 1 d . . . . .
H13 H 0.343107 0.714710 0.542260 0.034 Uiso 1 1 calc R U . . .
C14 C 0.41064(13) 0.9741(6) 0.56458(16) 0.0325(6) Uani 1 1 d . . . . .
S15 S 0.47425(3) 1.13656(16) 0.62287(5) 0.03396(19) Uani 1 1 d . . . . .
S16A S 0.3699(7) 1.0563(18) 0.4551(3) 0.0353(15) Uani 0.60(3) 1 d . . P A 1
C17A C 0.4184(9) 1.300(3) 0.4308(8) 0.045(3) Uani 0.60(3) 1 d . . P A 1
H17A H 0.420524 1.477371 0.462343 0.067 Uiso 0.60(3) 1 calc R U P A 1
H17B H 0.403773 1.340158 0.369677 0.067 Uiso 0.60(3) 1 calc R U P A 1
H17C H 0.457351 1.215692 0.447239 0.067 Uiso 0.60(3) 1 calc R U P A 1
S16B S 0.3891(6) 1.1051(17) 0.4610(4) 0.0252(12) Uani 0.40(3) 1 d . . P A 2
C17B C 0.4403(8) 1.349(4) 0.4480(11) 0.030(3) Uani 0.40(3) 1 d . . P A 2
H17D H 0.440797 1.521295 0.481189 0.045 Uiso 0.40(3) 1 calc R U P A 2
H17E H 0.429263 1.399290 0.387800 0.045 Uiso 0.40(3) 1 calc R U P A 2
H17F H 0.479149 1.263045 0.467969 0.045 Uiso 0.40(3) 1 calc R U P A 2
C21 C 0.34735(10) 0.4175(6) 0.67082(16) 0.0253(5) Uani 1 1 d . . . B 2
C22 C 0.34825(11) 0.2509(6) 0.73692(17) 0.0267(5) Uani 1 1 d . . . B 2
H22 H 0.377379 0.246313 0.792052 0.032 Uiso 1 1 calc R U . B 2
C23 C 0.29660(13) 0.0842(7) 0.7069(2) 0.0407(8) Uani 1 1 d . . . B 2
H23 H 0.284292 -0.053512 0.738266 0.049 Uiso 1 1 calc R U . B 2
C24 C 0.26887(13) 0.1585(8) 0.6262(2) 0.0499(9) Uani 1 1 d . . . B 2
H24 H 0.233159 0.077533 0.590416 0.060 Uiso 1 1 calc R U . B 2
O25 O 0.29827(8) 0.3654(5) 0.60165(13) 0.0377(5) Uani 1 1 d . . . B 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
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
O11 Zn1 O11 108.53(10) . 2_656 ?
O11 Zn1 S15 110.38(5) . 2_656 ?
O11 Zn1 S15 101.81(5) 2_656 2_656 ?
O11 Zn1 S15 101.82(5) . . ?
O11 Zn1 S15 110.38(5) 2_656 . ?
S15 Zn1 S15 123.48(5) 2_656 . ?
C12 O11 Zn1 126.80(17) . . ?
O11 C12 C13 127.4(3) . . ?
O11 C12 C21 114.2(2) . . ?
C13 C12 C21 118.3(2) . . ?
C14 C13 C12 129.5(3) . . ?
C14 C13 H13 115.2 . . ?
C12 C13 H13 115.2 . . ?
C13 C14 S15 131.2(2) . . ?
C13 C14 S16B 120.8(5) . . ?
S15 C14 S16B 108.0(5) . . ?
C13 C14 S16A 104.9(6) . . ?
S15 C14 S16A 123.9(6) . . ?
C14 S15 Zn1 102.83(10) . . ?
C14 S16A C17A 101.3(5) . . ?
S16A C17A H17A 109.5 . . ?
S16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
S16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C14 S16B C17B 112.0(6) . . ?
S16B C17B H17D 109.5 . . ?
S16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
S16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C22 C21 O25 110.3(2) . . ?
C22 C21 C12 130.0(2) . . ?
O25 C21 C12 119.6(2) . . ?
C21 C22 C23 105.9(3) . . ?
C21 C22 H22 127.1 . . ?
C23 C22 H22 127.1 . . ?
C24 C23 C22 106.7(3) . . ?
C24 C23 H23 126.7 . . ?
C22 C23 H23 126.7 . . ?
C23 C24 O25 111.2(3) . . ?
C23 C24 H24 124.4 . . ?
O25 C24 H24 124.4 . . ?
C24 O25 C21 105.8(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O11 1.9571(17) . ?
Zn1 O11 1.9571(17) 2_656 ?
Zn1 S15 2.2744(7) 2_656 ?
Zn1 S15 2.2744(7) . ?
O11 C12 1.272(3) . ?
C12 C13 1.415(3) . ?
C12 C21 1.454(4) . ?
C13 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C14 S15 1.703(3) . ?
C14 S16B 1.743(5) . ?
C14 S16A 1.799(5) . ?
S16A C17A 1.802(11) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
S16B C17B 1.772(15) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C21 C22 1.354(4) . ?
C21 O25 1.369(3) . ?
C22 C23 1.423(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.332(5) . ?
C23 H23 0.9500 . ?
C24 O25 1.360(4) . ?
C24 H24 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C17A H17B O11 0.98 2.61 3.450(11) 143.4 6_575
C17A H17C S15 0.98 2.89 3.695(12) 140.0 5_676
C17B H17E O11 0.98 2.63 3.538(17) 153.5 6_575
C17B H17F S15 0.98 2.90 3.580(17) 127.3 5_676
