Raman Evidence for a Trapped-Valence FeII-O-FeIII Complex Formed from an Outer-Sphere Reaction of Diiron(II) with Dioxygen
Jonathan D. Cohen; Sonha C. Payne; Karl S. Hagen; Joann Sanders-Loehr; Journal of the American Chemical Society 119 (1997) 2960–2961; doi:10.1021/ja9638871

data_4116943
_publ_contact_author
;
     'Karl S. Hagen'
      Department of Chemistry
      Emory University
      1515 Pierce Drive
      Atlanta, GA 30322
      U.S.A.
;
_publ_contact_author_email       chemksh@emory.edu
_publ_contact_author_fax         '404 727 6586'
_publ_contact_author_phone       '404 727 6556'
_publ_section_title
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 Raman Evidence for a Trapped-Valence FeII-O-FeIII Complex Formed from an
 Outer-Sphere Reaction of Diiron(II) with Dioxygen
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2960
_journal_page_last               2961
_journal_paper_doi               10.1021/ja9638871
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C112 H119 B2 Fe2 N8 O7'
_chemical_formula_weight         1822.47
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                93.840(10)
_cell_angle_beta                 91.120(10)
_cell_angle_gamma                96.260(10)
_cell_formula_units_Z            2
_cell_length_a                   12.937(2)
_cell_length_b                   14.977(3)
_cell_length_c                   25.627(5)
_cell_measurement_temperature    296(2)
_cell_volume                     4922.9(16)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         rotating-anode
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15199
_diffrn_reflns_theta_max         57.15
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    2.833
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             1930
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00054(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.015
_refine_ls_goodness_of_fit_obs   1.074
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         13195
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.022
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_obs          0.0657
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+2.8643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2025
_refine_ls_wR_factor_obs         0.1753
_reflns_number_observed          9114
_reflns_number_total             13195
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9638871_3.cif
_cod_data_source_block           sp3022b_3-BPh4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+2.8643P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+2.8643P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4116943