An iron(iii) tetradentate monoamido complex as a nonheme iron-based peroxidase mimetic.
Hitomi, Yutaka; Hiramatsu, Kazuaki; Arakawa, Kengo; Takeyasu, Toshiyuki; Hata, Masashi; Kodera, Masahito; Dalton transactions (Cambridge, England : 2003) 42 (2013) 12878–12882; doi:10.1039/c3dt51483h

data_7021805
_publ_section_title
;
 An iron(iii) tetradentate monoamido complex as a nonheme iron-based
 peroxidase mimetic.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12878
_journal_page_last               12882
_journal_paper_doi               10.1039/c3dt51483h
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        Synthetic
_chemical_formula_moiety         'C18 H17 Cl2 Fe N4 O'
_chemical_formula_sum            'C18 H17 Cl2 Fe N4 O'
_chemical_formula_weight         432.11
_chemical_properties_physical    paramagnetic
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                72.140(2)
_cell_angle_beta                 84.768(3)
_cell_angle_gamma                72.251(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2726(10)
_cell_length_b                   8.5344(11)
_cell_length_c                   14.4033(18)
_cell_measurement_reflns_used    8137
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      3.09
_cell_volume                     921.8(2)
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'RIGAKU SCX-mini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9489
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.09
_diffrn_source                   'sealed tube'
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.8960
_exptl_absorpt_correction_T_min  0.6037
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             442
_exptl_crystal_recrystallization_method MeCN
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0297P)^2^+0.5653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                2923
_reflns_number_total             4187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51483h.txt
_cod_data_source_block           ydkr
_cod_database_code               7021805