Oxidative Group Transfer to a Triiron Complex to Form a Nucleophilic μ3-Nitride, [Fe3(μ3-N)]-
Tamara M. Powers; Alison R. Fout; Shao-Liang Zheng; Theodore A. Betley; Journal of the American Chemical Society 133 (2011) 3336–3338; doi:10.1021/ja2003445

data_4105765
_publ_contact_author_address
;Department of Chemistry and Chemical Biology
Harvard University
Mallinckrodt 306E
12 Oxford Street
Cambridge, MA 02138
;
_publ_contact_author_email       betley@chemistry.harvard.edu
_publ_contact_author_name        'Professor Theodore A. Betley'
_publ_contact_author_phone       617-496-9944
_publ_section_title
;
 Oxidative Group Transfer to a Triiron Complex to Form a Nucleophilic
 \m3-Nitride, [Fe3(\m3-N)]-
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3336
_journal_page_last               3338
_journal_paper_doi               10.1021/ja2003445
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C62 H111 Fe3 N8 O Si3'
_chemical_formula_weight         1236.42
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_beta                 108.849(2)
_cell_angle_gamma                90.00
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_cell_length_b                   11.6673(11)
_cell_length_c                   23.123(2)
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_cell_measurement_temperature    100(1)
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_cell_volume                     6780.9(12)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
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_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_theta_max         27.54
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_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.9175
_exptl_absorpt_correction_T_min  0.8678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(11)
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     757
_refine_ls_number_reflns         15225
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_block           tbsLFe3Ntba
_cod_original_cell_volume        6781.1(11)
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