Structural insights and <i>in vitro</i> and <i>in vivo</i> anticancer evaluation of dithiocarbamate-based metal complexes against murine lymphoma.
Singh, Anupam; Patel, Riya; Daripa, Samrat; Bharty, M. K.; Butcher, R. J.; Hira, Sumit Kumar; Prasad, Lal Bahadur; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9187–9200; doi:10.1039/d5dt00666j

data_7718648
_publ_section_title
;
 Structural insights and <i>in vitro</i> and <i>in vivo</i> anticancer
 evaluation of dithiocarbamate-based metal complexes against murine
 lymphoma.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9187
_journal_page_last               9200
_journal_paper_doi               10.1039/d5dt00666j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '0.25(C30 H40 N2 S4 Zn)'
_chemical_formula_sum            'C7.5 H10 N0.5 S Zn0.25'
_chemical_formula_weight         155.56
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-17
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-06 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.346(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.2623(4)
_cell_length_b                   10.7519(2)
_cell_length_c                   12.3535(2)
_cell_measurement_reflns_used    43106
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      27.0030
_cell_measurement_theta_min      2.5010
_cell_volume                     3088.93(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_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    -42.00  22.00   0.50   12.32    --  -11.38  88.00  70.00  128
  2  \w    -43.00  19.00   0.50   12.32    --  -11.38 -88.00 -45.00  124
  3  \w    -43.00  42.00   0.50   12.32    --   11.61 -88.00 -45.00  170
  4  \w    -23.00  23.00   0.50   12.32    --  -11.38 -99.00 -30.00   92
  5  \w    -80.00  16.00   0.50   12.32    --  -11.38 -77.00 -30.00  192
  6  \w    -77.00   4.00   0.50   12.32    --  -11.38 -38.00-150.00  162
  7  \w    -32.00  57.00   0.50   12.32    --  -11.38  57.00  30.00  178
  8  \w    -23.00  23.00   0.50   12.32    --  -11.38 -99.00-180.00   92
  9  \w    -32.00  57.00   0.50   12.32    --  -11.38  57.00-120.00  178
 10  \w    -23.00  23.00   0.50   12.32    --  -11.38 -99.00  90.00   92
 11  \w    -84.00   5.00   0.50   12.32    --  -11.38 -19.00 -60.00  178
 12  \w    -23.00  46.00   0.50   12.32    --   11.61 -99.00  30.00  138
 13  \w     -8.00  83.00   0.50   12.32    --   11.61  19.00-150.00  182
 14  \w    -41.00   6.00   0.50   12.32    --   11.61 -38.00 150.00   94
 15  \w     -8.00  80.00   0.50   12.32    --   11.61  57.00 120.00  176
 16  \w     12.00  59.00   0.50   12.32    --   11.61-125.00-120.00   94
 17  \w     14.00  39.00   0.50   12.32    --   11.61-125.00 -60.00   50
 18  \w    -20.00  35.00   0.50   12.32    --   11.61 -99.00-180.00  110
 19  \w     12.00  39.00   0.50   12.32    --   11.61 -99.00 120.00   54
 20  \w    -60.00  -1.00   0.50   12.32    --   11.61 -19.00-150.00  118
 21  \w    -23.00  45.00   0.50   12.32    --   11.61 -99.00  90.00  136
 22  \w    -47.00  21.00   0.50   12.32    --   11.61 -57.00 -30.00  136
 23  \w     15.00  73.00   0.50   12.32    --   11.61  38.00  90.00  116
 24  \w    -39.00   5.00   0.50   12.32    --   11.61 -19.00-120.00   88
 25  \w    -20.00   8.00   0.50   12.32    --   11.61 -99.00 120.00   56
 26  \w     -3.00  43.00   0.50   12.32    --   11.61  38.00 -90.00   92
 27  \w     -9.00  43.00   0.50   12.32    --   11.61 -99.00 -60.00  104
 28  \w      6.00  63.00   0.50   12.32    --   11.61  38.00  60.00  114
 29  \w    -59.00 -27.00   0.50   12.32    --   11.61 -19.00 -30.00   64
 30  \w    -22.00   5.00   0.50   12.32    --   11.61 -38.00 -60.00   54
 31  \w     -5.00  83.00   0.50   12.32    --   11.61  19.00 -60.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0128444000
_diffrn_orient_matrix_UB_12      0.0581464000
_diffrn_orient_matrix_UB_13      0.0128354000
_diffrn_orient_matrix_UB_21      -0.0222404000
_diffrn_orient_matrix_UB_22      0.0124939000
_diffrn_orient_matrix_UB_23      0.0367611000
_diffrn_orient_matrix_UB_31      0.0164422000
_diffrn_orient_matrix_UB_32      -0.0285562000
_diffrn_orient_matrix_UB_33      0.0422259000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            87206
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.080
_diffrn_reflns_theta_min         2.512
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72764
_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_density_diffrn    1.338
_exptl_crystal_F_000             1312
_refine_diff_density_max         3.502
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.877
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.1243
_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/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3959
_refine_ls_wR_factor_ref         0.4307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4867
_reflns_number_total             6645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00666j2.cif
_cod_data_source_block           an-45zn_auto
_cod_depositor_comments
'Adding full bibliography for 7718644--7718650.cif.'
_cod_original_formula_sum        'C7.50 H10 N0.50 S Zn0.25'
_cod_database_code               7718648
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Zn C H N O S'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C1(H1A,H1B), C28(H28A,H28B), C11(H11A,H11B), C27(H27A,H27B),
 C29(H29A,H29B), C10(H10A,H10B), C25(H25A,H25B), C26(H26A,H26B), C14(H14A,H14B),
  C12(H12A,H12B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C18(H18), C19(H19), C23(H23), C3(H3), C4(H4), C22(H22)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C21(H21A,H21B,H21C)
;
_shelx_res_checksum              33139
_shelx_hkl_checksum              15255
_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 1.200
_oxdiff_exptl_absorpt_empirical_full_min 0.798