Synthesis, structure and characterization of new dithiocarbazate-based mixed ligand oxidovanadium(iv) complexes: DNA/HSA interaction, cytotoxic activity and DFT studies
Banerjee, Atanu; Mohanty, Monalisa; Lima, Sudhir; Samanta, Rajib; Garribba, Eugenio; Sasamori, Takahiro; Dinda, Rupam; New Journal of Chemistry 44 (2020) 10946–10963; doi:10.1039/D0NJ01246G

data_7059663
_publ_section_title
;
 Synthesis, structure and characterization of new dithiocarbazate-based
 mixed ligand oxidovanadium(iv) complexes: DNA/HSA interaction, cytotoxic
 activity and DFT studies
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10946
_journal_page_last               10963
_journal_paper_doi               10.1039/D0NJ01246G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C25 H18 N4 O2 S2 V'
_chemical_formula_sum            'C25 H18 N4 O2 S2 V'
_chemical_formula_weight         521.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc24pl2j
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-28 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.7354(15)
_cell_angle_gamma                90
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_cell_length_b                   14.5713(5)
_cell_length_c                   16.5995(6)
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_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.252
_cell_volume                     2187.35(13)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrystalClear
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics
'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material
'Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
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_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1336
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         2.252
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.678
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_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.150
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.372
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.1104
_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^)+(0.0342P)^2^+17.3936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3083
_reflns_number_total             3840
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01246g2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;Adding full bibliography for 7059663--7059665.cif.

 Adding full bibliography for 7059663--7059665.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059663
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              40705