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_4328390
_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            'C124 H168 Cl6 Fe4 N24 O40'
_chemical_formula_weight         3070.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.6850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.2258(19)
_cell_length_b                   11.7652(8)
_cell_length_c                   22.4938(15)
_cell_measurement_reflns_used    9785
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.21
_cell_volume                     7155.3(8)
_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)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63728
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.9265
_exptl_absorpt_correction_T_min  0.8321
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3212
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.828
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.099
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7549
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0852P)^2^+41.3945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1815
_reflns_number_gt                6664
_reflns_number_total             7549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202379b_si_002_1.cif
_cod_data_source_block           Compound2
_cod_database_code               4328390