Dioxygen Reactivity of an Iron Complex of 2-Aminophenol-Appended Ligand: Crystallographic Evidence of the Aromatic Ring Cleavage Product of the 2-Aminophenol Unit.
Paul, Ganesh Chandra; Banerjee, Sridhar; Mukherjee, Chandan; Inorganic chemistry 56 (2017) 729–736; doi:10.1021/acs.inorgchem.6b01474

data_4348648
_publ_section_title
;
 Dioxygen Reactivity of an Iron Complex of 2-Aminophenol-Appended Ligand:
 Crystallographic Evidence of the Aromatic Ring Cleavage Product of the
 2-Aminophenol Unit.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              729
_journal_page_last               736
_journal_paper_doi               10.1021/acs.inorgchem.6b01474
_journal_volume                  56
_journal_year                    2017
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C66 H74 Fe2 N8 O7, 2(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C70 H80 Cl2 Fe2 N10 O15'
_chemical_formula_weight         1484.04
_chemical_name_systematic        Unk
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.079(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2994(3)
_cell_length_b                   13.1099(3)
_cell_length_c                   18.3192(4)
_cell_measurement_reflns_used    17084
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.97
_cell_volume                     3669.04(14)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15297
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.97
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             1552
_exptl_crystal_recrystallization_method acetonitrile
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0444P)^2^+2.9379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                5274
_reflns_number_total             6526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01474_si_002.cif
_cod_data_source_block           gcp_318_fe4
_cod_original_cell_volume        3669.04(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4348648