Structural and Spectroscopic Comparisons between (μ-Oxo)- and (μ-Hydroxo)bis(μ-carboxylato)diiron(III) Complexes That Contain All-Oxygen-Donor Ligands
Tadashi J. Mizoguchi; Roman M. Davydov; Stephen J. Lippard; Inorganic Chemistry 38 (1999) 4098–4103; doi:10.1021/ic990303y

data_4322239
_publ_section_title
;
 Structural and Spectroscopic Comparisons between (\m-Oxo)- and
 (\m-Hydroxo)bis(\m-carboxylato)diiron(III) Complexes That Contain
 All-Oxygen-Donor Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4098
_journal_page_last               4103
_journal_paper_doi               10.1021/ic990303y
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C45 H50.5 F12 Fe2 N3.5 O16'
_chemical_formula_weight         1236.09
_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                109.0320(10)
_cell_angle_beta                 97.9750(10)
_cell_angle_gamma                115.6970(10)
_cell_formula_units_Z            2
_cell_length_a                   13.9442(3)
_cell_length_b                   15.2151(4)
_cell_length_c                   15.7164(3)
_cell_measurement_temperature    188(2)
_cell_volume                     2682.42(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16769
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.651
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1266
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         11687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+1.8098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                9687
_reflns_number_total             11687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990303y.cif
_cod_data_source_block           testsad2
_cod_original_cell_volume        2682.41(10)
_cod_original_formula_sum        'C45 H50.50 F12 Fe2 N3.50 O16'
_cod_database_code               4322239