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_7063519
_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'
_chemical_formula_sum            'C26 H22 N2 O4 S2 Zn'
_chemical_formula_weight         556.003
_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_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
;
2024-11-05 deposited with the CCDC.	2024-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.134(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9159(2)
_cell_length_b                   13.4516(2)
_cell_length_c                   14.7014(2)
_cell_measurement_reflns_used    49507
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.9570
_cell_measurement_theta_min      2.2220
_cell_volume                     2453.61(7)
_computing_data_collection       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_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      293.00
_diffrn_measured_fraction_theta_full 0.9926
_diffrn_measured_fraction_theta_max 0.9781
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.9926
_diffrn_reflns_Laue_measured_fraction_max 0.9781
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            97014
_diffrn_reflns_point_group_measured_fraction_full 0.9926
_diffrn_reflns_point_group_measured_fraction_max 0.9781
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81054
_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    1.505
_exptl_crystal_description       block
_exptl_crystal_F_000             1146.984
_exptl_crystal_size_max          0.028
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.3616
_refine_diff_density_min         -0.2923
_refine_diff_density_rms         0.0736
_refine_ls_d_res_high            0.7803
_refine_ls_d_res_low             9.7402
_refine_ls_goodness_of_fit_ref   1.0349
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0349
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+0.7537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4108
_reflns_number_total             5304
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj03927k2.cif
_cod_data_source_block           ov_zn-3_auto
_cod_depositor_comments
'Adding full bibliography for 7063519--7063522.cif.'
_cod_database_code               7063519
_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.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C23(H23), C18(H18), C17(H17), C25(H25), C24(H24), C21(H21),
 C20(H20), C5(H5), C2(H2), C3(H3), C4(H4), C10(H10), C13(H13), C11(H11),
 C12(H12)
2.b Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C00Z(H00a,H00b,H00c)
;
_olex2_submission_special_instructions 'No special instructions were received'