Highly cytotoxic iron(ii) complexes with pentadentate pyridyl ligands as a new class of anti-tumor agents
Wong, Ella Lai-Ming; Fang, Guo-Su; Che, Chi-Ming; Zhu, Nianyong; Chemical Communications  (2005) 4578–4580; doi:10.1039/b507687k

data_7111486
_publ_section_title
;
 Highly cytotoxic iron(ii) complexes with pentadentate pyridyl ligands as
 a new class of anti-tumor agents
;
_journal_issue                   36
_journal_name_full               'Chemical Communications'
_journal_page_first              4578
_journal_page_last               4580
_journal_paper_doi               10.1039/b507687k
_journal_year                    2005
_chemical_formula_moiety         'C32 H27.50 Cl2 Fe N8.50 O8'
_chemical_formula_sum            'C32 H27.5 Cl2 Fe N8.5 O8'
_chemical_formula_weight         785.88
_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                94.77(3)
_cell_angle_beta                 113.14(3)
_cell_angle_gamma                104.39(3)
_cell_formula_units_Z            2
_cell_length_a                   11.732(2)
_cell_length_b                   12.453(3)
_cell_length_c                   13.997(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1783.5(9)
_computing_cell_refinement       Scalepack
_computing_data_collection       MarControl
_computing_data_reduction        Denzo
_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    SIR-97
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.550
_diffrn_measured_fraction_theta_max 0.550
_diffrn_measurement_device_type  'Marresearch Imaging Plate mar300'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.1367
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4652
_diffrn_reflns_theta_full        23.85
_diffrn_reflns_theta_max         23.85
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         3030
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1848P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2494
_refine_ls_wR_factor_ref         0.2811
_reflns_number_gt                1514
_reflns_number_total             3030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507687ksup1.cif
_cod_data_source_block           Complex_1a
_cod_original_cell_volume        1783.5(7)
_cod_original_formula_sum        'C32 H27.50 Cl2 Fe N8.50 O8'
_cod_database_code               7111486