Characterization of Two Distinct Adducts in the Reaction of a Nonheme Diiron(II) Complex with O2
Jonathan R. Frisch; Van V. Vu; Marlène Martinho; Eckard Münck; Lawrence Que; Inorganic Chemistry 48 (2009) 8325–8336; doi:10.1021/ic900961k

data_4303041
_publ_section_title
;
Characterization of Two Distinct Adducts in the Reaction of a Nonheme
Diiron(II) Complex with O2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8325
_journal_page_last               8336
_journal_paper_doi               10.1021/ic900961k
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C2 H3 N, 2(C24 H20 B), C55 H59 Fe2 N10 O3 P'
_chemical_formula_sum            'C105 H102 B2 Fe2 N11 O3 P'
_chemical_formula_weight         1730.27
_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                 114.903(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.937(4)
_cell_length_b                   23.855(5)
_cell_length_c                   21.817(5)
_cell_measurement_reflns_used    12868
_cell_measurement_temperature    173(2)
_cell_volume                     8939(3)
_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
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60043
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.888700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3640
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         15832
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0230P)^2^+9.4372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                9413
_reflns_number_total             15832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900961k_si_003_1.cif
_cod_data_source_block           phosphinate
_cod_original_cell_volume        8940(3)
_cod_database_code               4303041