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_1508918
_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         'C14 H24 Cu N6 S2'
_chemical_formula_sum            'C14 H24 Cu N6 S2'
_chemical_formula_weight         808.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.489(5)
_cell_angle_beta                 99.605(5)
_cell_angle_gamma                91.102(5)
_cell_formula_units_Z            4
_cell_length_a                   7.580(5)
_cell_length_b                   12.830(5)
_cell_length_c                   18.298(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1733.6(14)
_computing_cell_refinement       'bruker kappa apexII ccd'
_computing_data_collection       'bruker kappa apexII ccd'
_computing_data_reduction        'bruker saint'
_computing_molecular_graphics    ortep-III
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    shelxs-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34695
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.508
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         10219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                4341
_reflns_number_total             10219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jm300938r_si_002.cif
_cod_data_source_block           Cu(ATSC)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1508918