Structural, EPR, and Mössbauer Characterization of (μ-Alkoxo)(μ-Carboxylato)Diiron(II,III) Model Complexes for the Active Sites of Mixed-Valent Diiron Enzymes
Feifei Li; Mrinmoy Chakrabarti; Yanhong Dong; Karl Kauffmann; Emile L. Bominaar; Eckard Münck; Lawrence Que; Inorganic Chemistry 51 (2012) 2917–2929; doi:10.1021/ic2021726

data_4328497
_publ_contact_author_email       'larryque@umn.edu, emunck@cmu.edu'
_publ_contact_author_name
'Prof. Lawrence. Que, Jr and Prof. Eckard Munck'
_publ_section_title
;
 Structural, EPR, and M\"ossbauer Characterization of
 (\m-Alkoxo)(\m-Carboxylato)Diiron(II,III) Model Complexes for the Active
 Sites of Mixed-Valent Diiron Enzymes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2917
_journal_page_last               2929
_journal_paper_doi               10.1021/ic2021726
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C62 H72 Cl3 Fe2 N16 O15'
_chemical_formula_sum            'C62 H72 Cl3 Fe2 N16 O15'
_chemical_formula_weight         1499.41
_chemical_name_common            '[FeIIFeIII(N-Et-HPTB)(O2CPh)(CH3CN)2](ClO4)3'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                100.080(2)
_cell_angle_beta                 99.818(2)
_cell_angle_gamma                107.716(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7301(12)
_cell_length_b                   13.8813(13)
_cell_length_c                   21.377(2)
_cell_measurement_reflns_used    3402
_cell_measurement_temperature    173(2)
_cell_volume                     3440.5(6)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTl, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38153
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.8371
_exptl_absorpt_correction_T_min  0.8371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       block
_exptl_crystal_F_000             1558
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         14061
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+2.0090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                11125
_reflns_number_total             14061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2021726_si_001_1.cif
_cod_data_source_block           Li1
_cod_database_code               4328497