Toward Functional Carboxylate-Bridged Diiron Protein Mimics: Achieving Structural Stability and Conformational Flexibility Using a Macrocylic Ligand Framework
Loi H. Do; Stephen J. Lippard; Journal of the American Chemical Society 133 (2011) 10568–10581; doi:10.1021/ja2021312

data_4106380
_publ_section_title
;
 Toward Functional Carboxylate-Bridged Diiron Protein Mimics: Achieving
 Structural Stability and Conformational Flexibility Using a Macrocylic
 Ligand Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10568
_journal_page_last               10581
_journal_paper_doi               10.1021/ja2021312
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C90 H72 Fe2 N5 O10.26 S'
_chemical_formula_weight         1531.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.2687(10)
_cell_length_b                   25.927(2)
_cell_length_c                   48.485(4)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.30
_cell_volume                     15423(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      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1197
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            227221
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_correction_T_min  0.9163
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       block
_exptl_crystal_F_000             6376
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.091
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         13160
_refine_ls_number_restraints     456
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0906
_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^)+(0.0315P)^2^+99.2955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.1961
_reflns_number_gt                10264
_reflns_number_total             13160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2021312_si_002_6.cif
_cod_data_source_block           Compound_6_7
_cod_database_code               4106380