Synthesis, stability and reactivity of the first mononuclear nonheme oxoiron(IV) species with monoamido ligation: a putative reactive species generated from iron-bleomycin
Yutaka Hitomi; Kengo Arakawa; Masahito Kodera; Chem.Commun. 50 (2014) 7485–; doi:10.1039/C4CC01409J

data_7114634
_publ_section_title
;
 Synthesis, stability and reactivity of the first mononuclear nonheme
 oxoiron(IV) species with monoamido ligation: a putative reactive species
 generated from iron-bleomycin
;
_journal_name_full               Chem.Commun.
_journal_page_first              7485
_journal_paper_doi               10.1039/C4CC01409J
_journal_volume                  50
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_sum            'C33 H41 Cl2 Fe N8 O9'
_chemical_formula_weight         820.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2013-11-09T22:52:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.4240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1581(2)
_cell_length_b                   23.2662(3)
_cell_length_c                   13.2420(5)
_cell_measurement_reflns_used    15991
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      71.42
_cell_measurement_theta_min      3.69
_cell_measurement_wavelength     1.54178
_cell_volume                     3683.98(16)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction
'CrystalClear (Rigaku/MSC Inc., 2006), SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'curved image-plate'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'quarter \C-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-Axis Rapid'
_diffrn_measurement_method       'phi or omega oscillation scans'
_diffrn_orient_matrix_UB_11      -0.046773
_diffrn_orient_matrix_UB_12      -0.035618
_diffrn_orient_matrix_UB_13      -0.00612
_diffrn_orient_matrix_UB_21      0.069291
_diffrn_orient_matrix_UB_22      -0.023981
_diffrn_orient_matrix_UB_23      0.015066
_diffrn_orient_matrix_UB_31      -0.002242
_diffrn_orient_matrix_UB_32      0.00191
_diffrn_orient_matrix_UB_33      0.075043
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21288
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.703
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.263
_reflns_number_gt                2092
_reflns_number_total             6520
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc01409j2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7114634
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.941