Dinuclear iron complexes based on parallel β-diiminato binding sites: syntheses, structures and reaction with O2
Pilz, Maurice Frederic; Limberg, Christian; Demeshko, Serhiy; Meyer, Franc; Ziemer, Burkhard; Dalton Transactions  (2008) 1917–1923; doi:10.1039/b715376g

data_7003308
_publ_section_title
;
 Dinuclear iron complexes based on parallel \b-diiminato binding sites:
 syntheses, structures and reaction with O2
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              1917
_journal_page_last               1923
_journal_paper_doi               10.1039/b715376g
_journal_year                    2008
_chemical_formula_moiety         'C130 H136 Cl6 F16 Fe4 Li2 N8 O8, C6 H14'
_chemical_formula_sum            'C136 H150 Cl6 F16 Fe4 Li2 N8 O8'
_chemical_formula_weight         2778.62
_chemical_name_common            ((C6H3F2)Xanthdim)Fe2Cl3(Li(thf)3)
_chemical_name_systematic
;
[(C6H3F2)Xanthdim]Fe2Cl3(Li(thf)3)
;
_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                85.24(4)
_cell_angle_beta                 76.33(4)
_cell_angle_gamma                89.89(4)
_cell_formula_units_Z            1
_cell_length_a                   14.284(5)
_cell_length_b                   15.375(8)
_cell_length_c                   16.471(8)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      14
_cell_volume                     3502(3)
_computing_cell_refinement       'STADI4-1.06 (Stoe & Cie, 1997)'
_computing_data_collection       'STADI4-1.06 (Stoe & Cie, 1997)'
_computing_data_reduction        'XRED1.08 (Stoe & Cie, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Stoe STADI4 diffractometer'
_diffrn_measurement_method       2\Q/\w-scan,ratio=0.0,width(\w)=3.1-3.2\%
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11732
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        8.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.7624
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North,A.C.T., Phillips,D.C., Mathwes,F.S. (1968). Acta Cryst. A24, 351-359.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.76
_exptl_crystal_size_min          0.48
_refine_diff_density_max         2.043
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         9729
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0874
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0973P)^2^+25.0548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2088
_refine_ls_wR_factor_ref         0.2635
_reflns_number_gt                6056
_reflns_number_total             9729
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b715376g.txt
_cod_data_source_block           2
_cod_database_code               7003308