Reversible Core-Interconversion of an Iron(III) Dihydroxo Bridged Complex
Athanassios K. Boudalis; Juan Modesto Clemente-Juan; Françoise Dahan; Vassilis Psycharis; Catherine P. Raptopoulou; Bruno Donnadieu; Yiannis Sanakis; Jean-Pierre Tuchagues; Inorganic Chemistry 47 (2008) 11314–11323; doi:10.1021/ic800716r

data_4305745
_publ_section_title
;
Reversible Core-Interconversion of an Iron(III) Dihydroxo Bridged Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11314
_journal_page_last               11323
_journal_paper_doi               10.1021/ic800716r
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C68 H90 Fe2 N8 O16'
_chemical_formula_weight         1387.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           94
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n 2n'
_symmetry_space_group_name_H-M   'P 42 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.5819(13)
_cell_length_b                   17.5819(13)
_cell_length_c                   11.7959(9)
_cell_measurement_temperature    160(2)
_cell_volume                     3646.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE Image Plate diffractometer'
_diffrn_measurement_method       'pfi oscillation movement'
_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  0.1409
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18940
_diffrn_reflns_theta_full        24.12
_diffrn_reflns_theta_max         24.12
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.9549
_exptl_absorpt_correction_T_min  0.8539
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1268P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.2009
_reflns_number_gt                2050
_reflns_number_total             2907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800716r_si_002_2.cif
_cod_data_source_block           Complex_2
_cod_database_code               4305745