Evaluating the Identity and Diiron Core Transformations of a (μ-Oxo)diiron(III) Complex Supported by Electron-Rich Tris(pyridyl-2-methyl)amine Ligands
Loi H. Do; Genqiang Xue; Lawrence Que; Stephen J. Lippard; Inorganic Chemistry 51 (2012) 2393–2402; doi:10.1021/ic202379b

data_4328392
_publ_section_title
;
 Evaluating the Identity and Diiron Core Transformations of a
 (\m-Oxo)diiron(III) Complex Supported by Electron-Rich
 Tris(pyridyl-2-methyl)amine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2393
_journal_page_last               2402
_journal_paper_doi               10.1021/ic202379b
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C126 H165 Cl6 Fe4 N21 O43'
_chemical_formula_weight         3097.89
_chemical_name_systematic
;
 ?
;
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_cell_angle_beta                 98.875(2)
_cell_angle_gamma                102.9360(10)
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_cell_length_b                   22.640(2)
_cell_length_c                   24.509(2)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.66
_cell_measurement_theta_min      2.55
_cell_volume                     7135.7(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.991
_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_h_min       -17
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_diffrn_reflns_limit_l_max       30
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_diffrn_reflns_theta_max         26.77
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_exptl_absorpt_correction_T_max  0.9315
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
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_exptl_crystal_size_min          0.12
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_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.107
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_refine_ls_number_reflns         30171
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+22.1829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
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_reflns_number_gt                21492
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_reflns_threshold_expression     >2sigma(I)
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_cod_database_code               4328392