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_7003309
_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         'C129 H144 Cl4 Fe4 N8 O4, 2(C7 H8)'
_chemical_formula_sum            'C143 H160 Cl4 Fe4 N8 O4'
_chemical_formula_weight         2419.99
_chemical_name_common            '((C6 H3 Me2)Xanthdim)Fe2Cl2O'
_chemical_name_systematic
;
[(C6 H3 Me2)Xanthdim]Fe2Cl2O
;
_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                89.961(3)
_cell_angle_beta                 107.582(3)
_cell_angle_gamma                104.126(3)
_cell_formula_units_Z            1
_cell_length_a                   12.7523(5)
_cell_length_b                   14.5416(6)
_cell_length_c                   18.6438(8)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     3186.1(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Stoe IPDS-2t diffractometer'
_diffrn_measurement_method       '\w-rotation,\w-incr.=1\%,220 exposures'
_diffrn_radiation_collimation    '0.5 mm diameter monocapillary'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'long fine focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58833
_diffrn_reflns_theta_full        29.31
_diffrn_reflns_theta_max         29.31
_diffrn_reflns_theta_min         3.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.7781
_exptl_absorpt_correction_T_min  0.7196
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The crystal faces were indexed by microscope on the diffractometer. After
that a numerical absorption correction basing on a Gaussian algorithsm
was applied, which is implemented in the X-RED program (Stoe, 2002).
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         17124
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                13017
_reflns_number_total             17124
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b715376g.txt
_cod_data_source_block           3
_cod_database_code               7003309