In Vitro and in Vivo Anticancer Activity of Copper Bis(thiosemicarbazone) Complexes.
Palanimuthu, Duraippandi; Shinde, Sridevi Vijay; Somasundaram, Kumaravel; Samuelson, Ashoka G.; Journal of medicinal chemistry 56 (2013) 722–734; doi:10.1021/jm300938r

data_1508917
_publ_section_title
;
 In Vitro and in Vivo Anticancer Activity of Copper Bis(thiosemicarbazone)
 Complexes.
;
_journal_issue                   3
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              722
_journal_page_last               734
_journal_paper_doi               10.1021/jm300938r
_journal_volume                  56
_journal_year                    2013
_chemical_formula_moiety         'C49 H54 Cl2 Cu2 N12 S4'
_chemical_formula_sum            'C49 H54 Cl2 Cu2 N12 S4'
_chemical_formula_weight         1137.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.534(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1825(9)
_cell_length_b                   11.7338(6)
_cell_length_c                   29.6982(17)
_cell_measurement_temperature    293(2)
_cell_volume                     5201.5(5)
_computing_cell_refinement       'bruker kappa apexII ccd'
_computing_data_collection       'bruker kappa apexII ccd'
_computing_data_reduction        'bruker saint'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  ortep-III
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    shelxs-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'bruker kappa apexII ccd'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            81895
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.92
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         9691
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                5389
_reflns_number_total             9691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jm300938r_si_002.cif
_cod_data_source_block           CuBTSC.0.5CH2Cl2
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1508917