Reversible Reductive Dimerization of Diiron μ-Vinyl Complex via C‒C Coupling: Characterization and Reactivity of the Intermediate Radical Species
Boni, Adriano; Funaioli, Tiziana; Marchetti, Fabio; Pampaloni, Guido; Pinzino, Calogero; Zacchini, Stefano; Organometallics 30 (2011) 4115–; doi:10.1021/om200421a

data_4064912
_publ_section_title
;
 Reversible Reductive Dimerization of Diiron \m-Vinyl Complex via C--C
 Coupling: Characterization and Reactivity of the Intermediate Radical
 Species
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4115
_journal_paper_doi               10.1021/om200421a
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C48 H48 Fe4 O6'
_chemical_formula_weight         944.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   10.815(3)
_cell_length_b                   17.560(6)
_cell_length_c                   23.070(7)
_cell_measurement_temperature    295(2)
_cell_volume                     4381(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41987
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_T_max  0.8340
_exptl_absorpt_correction_T_min  0.7472
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            bright-orange
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7880
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0945P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                6809
_reflns_number_total             7880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200421a_si_001.cif
_cod_data_source_block           p2121
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4064912