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_7034097
_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         'C54 H44 Br Cl Cu N3 P2 S, C2 H6 O S'
_chemical_formula_sum            'C56 H50 Br Cl Cu N3 O P2 S2'
_chemical_formula_weight         1085.95
_chemical_name_systematic        SB-28
_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                99.305(4)
_cell_angle_beta                 94.696(4)
_cell_angle_gamma                93.570(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6604(5)
_cell_length_b                   13.1537(6)
_cell_length_c                   20.3412(10)
_cell_measurement_reflns_used    22901
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      1.57
_cell_volume                     2534.7(2)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2009)'
_computing_data_collection       'X-Area (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED32(Stoe & Cie, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48925
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.573
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  0.8921
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Stoe & Cie (2002). X-SHAPE. Stoe & Cie, Darmstadt, Germany
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_recrystallization_method dichloromethane
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         8938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0842P)^2^+0.2150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6085
_reflns_number_total             8938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03764b2.cif
_cod_data_source_block           shelx
_cod_database_code               7034097
_shelx_res_checksum              34156