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_7718649
_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         'C30 H40 Cu N2 O2 S4'
_chemical_formula_sum            'C30 H40 Cu N2 O2 S4'
_chemical_formula_weight         652.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-05 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                76.3520(10)
_cell_angle_beta                 89.9330(10)
_cell_angle_gamma                87.059(2)
_cell_formula_units_Z            4
_cell_length_a                   10.85210(10)
_cell_length_b                   16.8237(3)
_cell_length_c                   19.7943(2)
_cell_measurement_reflns_used    93888
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.1760
_cell_measurement_theta_min      2.2660
_cell_volume                     3507.00(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1548
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27186
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.004
_diffrn_reflns_theta_min         2.297
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.311
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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.
;
_exptl_crystal_colour            'dark brown-black'
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       plate
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.600
_refine_diff_density_min         -2.099
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         27186
_refine_ls_number_restraints     608
_refine_ls_restrained_S_all      3.127
_refine_ls_R_factor_all          0.2059
_refine_ls_R_factor_gt           0.1983
_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          0.5938
_refine_ls_wR_factor_ref         0.6026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24355
_reflns_number_total             27186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00666j2.cif
_cod_data_source_block           shelx_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7718644--7718650.cif.'
_cod_database_code               7718649
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              46722
_shelx_hkl_checksum              79540
_shelx_fab_checksum              29786