Double-strand DNA cleavage from photodecarboxylation of (μ-oxo)diiron(iii) l-histidine complex in visible light
Roy, Mithun; Bhowmick, Tuhin; Ramakumar, Suryanarayanarao; Nethaji, Munirathinam; Chakravarty, Akhil R.; Dalton Transactions  (2008) 3542–3545; doi:10.1039/b802533a

data_7004091
_publ_section_title
;
 Double-strand DNA cleavage from photodecarboxylation of
 (\m-oxo)diiron(iii) l-histidine complex in visible light
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              3542
_journal_page_last               3545
_journal_paper_doi               10.1039/b802533a
_journal_year                    2008
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C32 H40 Cl2 Fe2 N10 O17'
_chemical_formula_sum            'C32 H40 Cl2 Fe2 N10 O17'
_chemical_formula_weight         1019.34
_chemical_name_common
;
(mu-oxo)-bis-(S)-histidine-bis-(2,2'-bipyrydyl)diiron(iii)
diperchlorate.tetrahydrate
;
_chemical_name_systematic
;
(mu-oxo)-bis-(S)-histidine-bis-(2,2'-bipyrydyl)diiron(III)
diperchlorate.tetrahydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 102.399(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.265(3)
_cell_length_b                   12.584(2)
_cell_length_c                   19.116(3)
_cell_measurement_reflns_used    980
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.6424
_cell_measurement_theta_min      2.2833
_cell_volume                     4291.3(12)
_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    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0799
_diffrn_reflns_av_sigmaI/netI    0.1738
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12921
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.8431
_exptl_absorpt_correction_T_min  0.8028
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7441
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1849
_refine_ls_R_factor_gt           0.1218
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1480P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2509
_refine_ls_wR_factor_ref         0.2928
_reflns_number_gt                4366
_reflns_number_total             7441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802533a.txt
_cod_data_source_block           arc_dt_r
_cod_original_cell_volume        4291.5(13)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7004091