Utilization of crown ethers to stabilize the dinuclear μ-oxo bridged iron(III) aqua ion, [(H2O)5Fe(μ-O)Fe(OH2)5]4+
Peter C. Junk; Brian J. McCool; Boujemaa Moubaraki; Keith S. Murray; Leone Spiccia; John D. Cashion; Jonathan W. Steed; J. Chem. Soc., Dalton Trans.  (2002) 1024–1029; doi:10.1039/b105691n

data_7010932
_publ_section_title
;
 Utilization of crown ethers to stabilize the dinuclear \m-oxo bridged
 iron(III) aqua ion, [(H2O)5Fe(\m-O)Fe(OH2)5]4+
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1024
_journal_page_last               1029
_journal_paper_doi               10.1039/b105691n
_journal_year                    2002
_chemical_formula_sum            'C12 H34 Fe N2 O17.5'
_chemical_formula_weight         542.26
_space_group_IT_number           15
_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                 111.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.863(5)
_cell_length_b                   10.993(2)
_cell_length_c                   20.758(4)
_cell_measurement_temperature    296(2)
_cell_volume                     4870.0(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.1647
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4383
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.8501
_exptl_absorpt_correction_T_min  0.8072
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4268
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1855
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                2175
_reflns_number_total             4268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105691n.txt
_cod_data_source_block           c:\junkie\papers\feofe\feno\feno
_cod_original_cell_volume        4870.0(17)
_cod_original_formula_sum        'C12 H34 Fe N2 O17.50'
_cod_database_code               7010932