Synthesis, characterization, and biological applications of zinc(ii) complexes of the methylthiosalicylate ligand
Pratap, Rajesh; Kumari, Soni; Chaturvedi, Nishtha; Mishra, Rajnikant; Bhattacharya, Subrato; New Journal of Chemistry 48 (2024) 19763–19778; doi:10.1039/D4NJ03927K

data_7063520
_publ_section_title
;
 Synthesis, characterization, and biological applications of zinc(ii)
 complexes of the methylthiosalicylate ligand
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19763
_journal_page_last               19778
_journal_paper_doi               10.1039/D4NJ03927K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C26 H22 N2 O4 S2 Zn, 1[CH4O]'
_chemical_formula_sum            'C27 H26 N2 O5 S2 Zn'
_chemical_formula_weight         588.046
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2024-09-24
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.09.15 svn.r80dc2fcf for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2024-11-06 deposited with the CCDC.	2024-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.384(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2760(6)
_cell_length_b                   17.4923(9)
_cell_length_c                   15.1911(10)
_cell_measurement_reflns_used    10548
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.8950
_cell_measurement_theta_min      2.7220
_cell_volume                     2826.5(3)
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -4.00  24.00   0.50    4.11    --  -11.14-101.00-131.00   56
  2  \w    -44.00 -19.00   0.50    4.11    --  -11.14 101.00 -27.00   50
  3  \w      0.00  26.00   0.50    4.11    --   11.77-101.00-131.00   52
  4  \w    -79.00 -38.00   0.50    4.11    --  -11.14 -19.00 150.00   82
  5  \w    -23.00  23.00   0.50    4.11    --  -11.14 -99.00  90.00   92
  6  \w    -71.00 -42.00   0.50    4.11    --  -11.14 -38.00-120.00   58
  7  \w    -26.00  23.00   0.50    4.11    --  -11.14 -99.00 -90.00   98
  8  \w    -31.00  -6.00   0.50    4.11    --  -11.14 -19.00 150.00   50
  9  \w    -77.00 -40.00   0.50    4.11    --  -11.14 -38.00  90.00   74
 10  \w    -26.00  -1.00   0.50    4.11    --  -11.14 -99.00-150.00   50
 11  \w    -19.00  22.00   0.50    4.11    --   11.77 -38.00 -60.00   82
 12  \w    -61.00   1.00   0.50    4.11    --   11.77 -19.00-120.00  124
 13  \w     11.00  36.00   0.50    4.11    --   11.77-125.00-180.00   50
 14  \w     26.00  57.00   0.50    4.11    --   11.77-125.00 -30.00   62
 15  \w     50.00  77.00   0.50    4.11    --   11.77  38.00  30.00   54
 16  \w    -60.00  -3.00   0.50    4.11    --   11.77 -19.00 -60.00  114
 17  \w      8.00  33.00   0.50    4.11    --   11.77 -57.00 -60.00   50
 18  \w    -30.00 -16.00   0.50    4.11    --   11.77 -57.00 -60.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.9980
_diffrn_reflns_Laue_measured_fraction_max 0.9980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26291
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.9980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.220
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.83a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             1219.043
_exptl_crystal_size_max          0.028
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.5600
_refine_diff_density_min         -0.4808
_refine_diff_density_rms         0.0894
_refine_ls_d_res_high            0.8737
_refine_ls_d_res_low             7.4655
_refine_ls_goodness_of_fit_ref   1.0321
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4423
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.0291
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+0.8419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1561
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -12
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -7
_reflns_number_gt                2938
_reflns_number_total             4423
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj03927k2.cif
_cod_data_source_block           zn-4_auto
_cod_depositor_comments
'Adding full bibliography for 7063519--7063522.cif.'
_cod_original_formula_sum        'C27 H26 N2 O5 S2 Zn1'
_cod_database_code               7063520
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C14, C15, O4, O3, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: O5(0.333333) C27(0.5) C30(0.5) O29(0.5) H27(0.5) H30a(0.5)
 H30b(0.5) H30c(0.5) H27a(0.5) H27b(0.5)
 Fixed Uiso: C30(0.112989) C27(0.156958) O29(0.192147) C28(0.05)
4.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C23(H23), C18(H18), C20(H20), C5(H5), C4(H4), C19(H19), C26(H26),
 C2(H2), C10(H10), C24(H24), C25(H25), C3(H3), C13(H13), C12(H12), C11(H11)
4.b Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C16(H16a,H16b,H16c)
;
_smtbx_masks_void_probe_radius   1.1
_smtbx_masks_void_truncation_radius 1.1
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.282
_oxdiff_exptl_absorpt_empirical_full_min 0.773