Dioxygen Binding to Complexes with FeII2(μ-OH)2 Cores: Steric Control of Activation Barriers and O2-Adduct Formation
Sergey V. Kryatov; Sonia Taktak; Ivan V. Korendovych; Elena V. Rybak-Akimova; József Kaizer; Stéphane Torelli; Xiaopeng Shan; Sanjay Mandal; Vicki L. MacMurdo; Antoni Mairata i Payeras; Lawrence Que; Inorganic Chemistry 44 (2005) 85–99; doi:10.1021/ic0485312

data_4308519
_publ_contact_author_name        'Lawrence Que Jr'
_publ_section_title
;
Dioxygen Binding to Complexes with FeII2(\m-OH)2 Cores: Steric Control of
Activation Barriers and O2-Adduct Formation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              85
_journal_page_last               99
_journal_paper_doi               10.1021/ic0485312
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C42 H50 Fe2 N8 O2, 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C46 H53 F6 Fe2 N9 O8 S2'
_chemical_formula_weight         1149.79
_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                72.905(2)
_cell_angle_beta                 68.213(2)
_cell_angle_gamma                76.613(2)
_cell_formula_units_Z            2
_cell_length_a                   13.128(1)
_cell_length_b                   13.816(2)
_cell_length_c                   15.971(2)
_cell_measurement_reflns_used    3560
_cell_measurement_temperature    173(2)
_cell_volume                     2546.4(5)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, 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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25392
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.840943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0760P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                6323
_reflns_number_total             9004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0485312si20041025_103940_2.cif
_cod_data_source_block           01116
_cod_database_code               4308519