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_4116941
_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            'C84 H96 B Fe2 N7 O5'
_chemical_formula_weight         1406.19
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90.00
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_cell_length_b                   19.2789(14)
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_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4/RA'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           CuK\a
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_diffrn_standards_interval_count 97
_diffrn_standards_number         3
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_exptl_absorpt_correction_T_max  0.0977
_exptl_absorpt_correction_T_min  0.0255
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_exptl_crystal_description       pyramid
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_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1584P)^2^+38.1147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3213
_refine_ls_wR_factor_obs         0.2153
_reflns_number_observed          4980
_reflns_number_total             7091
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9638871_1.cif
_cod_data_source_block           k274d_1-BPh4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1584P)^2^+38.1147P] 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^)+(0.1584P)^2^+38.1147P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        14803.0(18)
_cod_database_code               4116941