DNA/Protein Binding, Molecular Docking, and in Vitro Anticancer Activity of Some Thioether-Dipyrrinato Complexes
Rakesh Kumar Gupta; Gunjan Sharma; Rampal Pandey; Amit Kumar; Biplob Koch; Pei-Zhou Li; Qiang Xu; Daya Shankar Pandey; Inorganic Chemistry 52 (2013) 13984–13996; doi:10.1021/ic401662d

data_4336966
_publ_section_title
;
 DNA/Protein Binding, Molecular Docking, and in Vitro Anticancer Activity
 of Some Thioether-Dipyrrinato Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13984
_journal_page_last               13996
_journal_paper_doi               10.1021/ic401662d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C27 H30 Cl3 N2 Rh S'
_chemical_formula_sum            'C27 H30 Cl3 N2 Rh S'
_chemical_formula_weight         623.85
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 101.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9750(18)
_cell_length_b                   22.519(5)
_cell_length_c                   14.075(3)
_cell_measurement_reflns_used    6372
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.430
_cell_measurement_theta_min      .995
_cell_volume                     2783.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25905
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_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.07
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       Block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.716
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.113
_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     313
_refine_ls_number_reflns         6341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+10.3159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                4179
_reflns_number_total             6372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401662d_si_002.cif
_cod_data_source_block           dsr19
_cod_original_cell_volume        2783.3(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4336966