Synthesis, X-ray structure and in vitro cytotoxicity studies of Cu(I/II) complexes of thiosemicarbazone: Special emphasis on their interactions with DNA
Bhakat, Saswati; Chakraborty, Ayon; Dash, Subhashree Priyadarsini; Panda, Alok K.; Acharyya, Rama; Biswas, Ashis; Mukhopadhyay, Subhadip; Bhutia, Sujit; Crochet, Aurelien; Patil, Yogesh prakash; Nethaji, Munirathinam; Dinda, Rupam; Dalton Trans.  (2015) –; doi:10.1039/C4DT03764B

data_7034100
_publ_section_title
;
 Synthesis, X-ray structure and in vitro cytotoxicity studies of Cu(I/II)
 complexes of thiosemicarbazone: Special emphasis on their interactions
 with DNA
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C4DT03764B
_journal_year                    2015
_chemical_formula_moiety         'C44 H36 Cl4 Cu4 N16 S4, 2(H2 O)'
_chemical_formula_sum            'C44 H40 Cl4 Cu4 N16 O2 S4'
_chemical_formula_weight         1349.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-01-30 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                85.086(3)
_cell_angle_beta                 72.973(3)
_cell_angle_gamma                80.782(3)
_cell_formula_units_Z            1
_cell_length_a                   8.9472(15)
_cell_length_b                   9.8129(16)
_cell_length_c                   14.928(2)
_cell_measurement_reflns_used    1162
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.99
_cell_measurement_theta_min      2.40
_cell_volume                     1236.0(3)
_computing_cell_refinement       'bruker smart'
_computing_data_collection       'bruker smart'
_computing_data_reduction        'bruker saint'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  WinGXv1.80.05
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'bruker shelxtl'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0406
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8969
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.428
_exptl_absorpt_coefficient_mu    2.142
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.8343
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       'rectangular plate like'
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.059
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1125P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2707
_reflns_number_total             4328
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03764b2.cif
_cod_data_source_block           sb4_m
_cod_original_cell_volume        1236.0(4)
_cod_database_code               7034100
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              30458