Valence-Delocalized Diiron(II,III) Cores Supported by Carboxylate-Only Bridging Ligands
Dongwhan Lee; Carsten Krebs; Boi Hanh Huynh; Michael P. Hendrich; Stephen J. Lippard; Journal of the American Chemical Society 122 (2000) 5000–5001; doi:10.1021/ja994448f

data_4116015
_publ_section_title
;
 Valence-Delocalized Diiron(II,III) Cores Supported by Carboxylate-Only
 Bridging Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5000
_journal_page_last               5001
_journal_paper_doi               10.1021/ja994448f
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C96 H78 Cl2 F3 Fe2 N2 O11 S'
_chemical_formula_weight         1707.26
_chemical_name_common            '[Fe2(m-O2CArTol)4(py)2](OTf)'
_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-97
_cell_angle_alpha                87.550(5)
_cell_angle_beta                 70.660(5)
_cell_angle_gamma                89.361(5)
_cell_formula_units_Z            2
_cell_length_a                   14.639(5)
_cell_length_b                   14.886(5)
_cell_length_c                   19.796(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4067(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      188(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.1248
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17280
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.551356
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            brown/green
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       block
_exptl_crystal_F_000             1770
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1058
_refine_ls_number_reflns         10570
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0742P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                6142
_reflns_number_total             10570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja994448f_1.cif
_cod_data_source_block           5
_cod_database_code               4116015