Mononuclear iron(iii) complexes of tridentate ligands with efficient nuclease activity and studies of their cytotoxicity.
Tyagi, Nidhi; Chakraborty, Ajanta; Singh, Udai P.; Roy, Partha; Ghosh, Kaushik; Organic & biomolecular chemistry 13 (2015) 11445–11458; doi:10.1039/c5ob01623a

data_7154723
_publ_section_title
;
 Mononuclear iron(iii) complexes of tridentate ligands with efficient
 nuclease activity and studies of their cytotoxicity.
;
_journal_issue                   47
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              11445
_journal_page_last               11458
_journal_paper_doi               10.1039/c5ob01623a
_journal_volume                  13
_journal_year                    2015
_chemical_formula_moiety         'C38 H32 Fe N6 O2, N O3, H2 O'
_chemical_formula_sum            'C38 H34 Fe N7 O6'
_chemical_formula_weight         740.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-06 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.965(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.134(8)
_cell_length_b                   12.016(4)
_cell_length_c                   20.690(7)
_cell_measurement_reflns_used    97
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      1.46
_cell_volume                     6927(4)
_computing_cell_refinement       'Bruker SHELXTL-NT'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT + NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0901
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49013
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3080.0
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.505
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.6359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.2055
_reflns_number_gt                4529
_reflns_number_total             6711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ob01623a2.cif
_cod_data_source_block           ups429kgnt57a
_cod_depositor_comments
'Adding full bibliography for 7154720--7154723.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7154723