Ferrocene-Conjugated l-Tryptophan Copper(II) Complexes of Phenanthroline Bases Showing DNA Photocleavage Activity and Cytotoxicity
Tridib K. Goswami; Balabhadrapatruni V. S. K. Chakravarthi; Mithun Roy; Anjali A. Karande; Akhil R. Chakravarty; Inorganic Chemistry 50 (2011) 8452–8464; doi:10.1021/ic201028e

data_4326100
_publ_contact_author_address
;Department of Inorganic and Physical Chemistry 
Indian Institute of Science
Bangalore 560 012. INDIA
;
_publ_contact_author_email       arc@ipc.iisc.ernet.in
_publ_contact_author_fax         91-080-23600683
_publ_contact_author_name        'Prof. A. R. Chakravarty'
_publ_contact_author_phone       91-080-22932533
_publ_section_title
;
 Ferrocene-Conjugated l-Tryptophan Copper(II) Complexes of Phenanthroline
 Bases Showing DNA Photocleavage Activity and Cytotoxicity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8452
_journal_page_last               8464
_journal_paper_doi               10.1021/ic201028e
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C32 H31 Cl Cu Fe N4 O7'
_chemical_formula_sum            'C32 H31 Cl Cu Fe N4 O7'
_chemical_formula_weight         738.45
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.665(3)
_cell_length_b                   14.257(4)
_cell_length_c                   22.127(6)
_cell_measurement_temperature    273(2)
_cell_volume                     3049.0(15)
_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, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26452
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       block
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         7136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                5889
_reflns_number_total             7136
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic201028e_si_001.cif
_cod_data_source_block           tg11
_cod_original_cell_volume        3048.8(15)
_cod_database_code               4326100