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_4308520
_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         'C36 H38 Fe2 N8 O2, 2(Cl O4), 2(C H4 O)'
_chemical_formula_sum            'C38 H46 Cl2 Fe2 N8 O12'
_chemical_formula_weight         989.43
_chemical_name_common            96292a
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.01
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9451(3)
_cell_length_b                   13.7240(3)
_cell_length_c                   16.5473(3)
_cell_measurement_reflns_used    6719
_cell_measurement_temperature    173(2)
_cell_volume                     2191.30(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3839
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.8899
_exptl_absorpt_correction_T_min  0.8345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3839
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0250P)^2^+1.6384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                3214
_reflns_number_total             3839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0485312si20041025_103940_3.cif
_cod_data_source_block           96292a
_cod_original_cell_volume        2191.28(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4308520