Ferrocene-Promoted Photoactivated DNA Cleavage and Anticancer Activity of Terpyridyl Copper(II) Phenanthroline Complexes
Maity, Basudev; Roy, Mithun; Banik, Bhabatosh; Majumdar, Ritankar; Dighe, Rajan R.; Chakravarty, Akhil R.; Organometallics 29 (2010) 3632–; doi:10.1021/om100524x

data_4066572
_publ_section_title
;
 Ferrocene-Promoted Photoactivated DNA Cleavage and Anticancer Activity of
 Terpyridyl Copper(II) Phenanthroline Complexes
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3632
_journal_paper_doi               10.1021/om100524x
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C45 H32 Cu F12 Fe N8 P2'
_chemical_formula_sum            'C45 H32 Cu F12 Fe N8 P2'
_chemical_formula_weight         1094.12
_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                66.581(4)
_cell_angle_beta                 87.760(4)
_cell_angle_gamma                85.033(4)
_cell_formula_units_Z            2
_cell_length_a                   12.3970(9)
_cell_length_b                   12.7771(10)
_cell_length_c                   15.3816(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2227.3(3)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       '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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41867
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         13109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                6801
_reflns_number_total             13109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100524x_si_002.cif
_cod_data_source_block           arc
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4066572