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_4112273
_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            'C52.5 H51 Cl Fe N4 O4'
_chemical_formula_weight         893.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 93.282(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.306(3)
_cell_length_b                   10.404(3)
_cell_length_c                   39.541(10)
_cell_measurement_reflns_used    913
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.69
_cell_volume                     4643(2)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_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
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            27629
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         10422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+2.2416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                8349
_reflns_number_total             10422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja031603osi20031213_103826.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C52.50 H51 Cl Fe N4 O4'
_cod_database_code               4112273