H2O2 activation with biomimetic non-haem iron complexes and AcOH: connecting the g = 2.7 EPR signal with a visible chromophore
Olga V. Makhlynets; Williamson N. Oloo; Yurii S. Moroz; Irina G. Belaya; Taryn D. Palluccio; Alexander S. Filatov; Peter Muller; Matthew A. Cranswick; Lawrence Que; Elena V. Rybak-Akimova; Chem.Commun. 50 (2014) 645–; doi:10.1039/c3cc47632d

data_7110237
_publ_section_title
;
 H2O2 activation with biomimetic non-haem iron complexes and AcOH:
 connecting the g = 2.7 EPR signal with a visible chromophore
;
_journal_name_full               Chem.Commun.
_journal_page_first              645
_journal_paper_doi               10.1039/c3cc47632d
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
;
3(C44 H70 Fe2 N8 O6), 12(Cl O4), 4(C2 H3 N), 2(H2 O), 1.2(O)  
;
_chemical_formula_sum            'C140 H226 Cl12 Fe6 N28 O69.2'
_chemical_formula_weight         4169.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.156(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.316(12)
_cell_length_b                   27.210(12)
_cell_length_c                   25.335(11)
_cell_measurement_reflns_used    8745
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.35
_cell_volume                     18927(14)
_computing_cell_refinement       'SAINT Ver. 6.22  (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'
_computing_structure_refinement  'SHELXTL Ver. 6.14'
_computing_structure_solution    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30\% \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37818
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_correction_T_min  0.8258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8702.4
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.782
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1233
_refine_ls_number_reflns         18084
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0792
_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^)+(0.1291P)^2^+65.6782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2424
_reflns_number_gt                12749
_reflns_number_total             18084
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3cc47632d.txt
_cod_data_source_block           1c_or
_cod_original_cell_volume        18928(14)
_cod_original_sg_symbol_Hall     '-C 2yc      '
_cod_original_sg_symbol_H-M      'C 1 2/c 1   '
_cod_original_formula_sum        'C140 H226 Cl12 Fe6 N28 O69.20'
_cod_database_code               7110237