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_7010933
_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            'C24 H72 Cl4 Fe2 O41'
_chemical_formula_weight         1270.32
_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                71.820(2)
_cell_angle_beta                 72.129(2)
_cell_angle_gamma                66.353(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2655(7)
_cell_length_b                   12.2247(6)
_cell_length_c                   12.2953(6)
_cell_measurement_reflns_used    n/a
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      n/a
_cell_measurement_theta_min      n/a
_cell_volume                     1313.25(13)
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    RES2INS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '2o phi frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10996
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.34
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.9186
_exptl_absorpt_correction_T_min  0.7238
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0390P)^2^+1.0465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                4308
_reflns_number_total             4784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105691n.txt
_cod_data_source_block           pjfe18
_cod_original_cell_volume        1313.26(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010933