Synthesis and Characterization of Carboxylate-Rich Complexes Having the {Fe2(μ-OH)2(μ-O2CR)}3+ and {Fe2(μ-O)(μ-O2CR)}3+ Cores of O2-Dependent Diiron Enzymes
Sungho Yoon; Stephen J. Lippard; Journal of the American Chemical Society 126 (2004) 2666–2667; doi:10.1021/ja031603o

data_4112275
_publ_section_title
;
 Synthesis and Characterization of Carboxylate-Rich Complexes Having the
 {Fe2(\m-OH)2(\m-O2CR)}3+ and {Fe2(\m-O)(\m-O2CR)}3+ Cores of O2-Dependent
 Diiron Enzymes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2666
_journal_page_last               2667
_journal_paper_doi               10.1021/ja031603o
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C48 H38 F4 Fe N4 O4'
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                77.728(2)
_cell_formula_units_Z            2
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_cell_length_b                   13.702(2)
_cell_length_c                   15.552(2)
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_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      3.05
_cell_volume                     2134.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      203(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.20
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_exptl_crystal_size_min          0.10
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_refine_diff_density_min         -0.268
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.7097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0972
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja031603osi20031213_103858.cif
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_cod_original_cell_volume        2133.9(6)
_cod_database_code               4112275