Theoretical, Thermodynamic, Spectroscopic, and Structural Studies of the Consequences of One-Electron Oxidation on the Fe-X Bonds in 17- and 18-Electron Cp*Fe(dppe)X Complexes (X = F, Cl, Br, I, H, CH3)
Mats Tilset; Irene Fjeldahl; Jean-René Hamon; Paul Hamon; Loïc Toupet; Jean-Yves Saillard; Karine Costuas; Anthony Haynes; Journal of the American Chemical Society 123 (2001) 9984–10000; doi:10.1021/ja0106927

data_4115716
_publ_contact_author
;
Toupet Loic
G.M.C.M.-UMR6626
Universite de Rennes
Campus de Beaulieu
35042 RENNES cedex , FRANCE
;
_publ_contact_author_email       loic.toupet@univ-rennes1.fr
_publ_contact_author_fax         '(33) 2 99 28 67 17'
_publ_contact_author_phone       '(33) 2 99 28 60 65'
_publ_section_title
;
 Theoretical, Thermodynamic, Spectroscopic, and Structural Studies of the
 Consequences of One-Electron Oxidation on the Fe-X Bonds in 17- and
 18-Electron Cp*Fe(dppe)X Complexes (X = F, Cl, Br, I, H, CH3)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9984
_journal_page_last               10000
_journal_paper_doi               10.1021/ja0106927
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C36 H39 F7 Fe P3'
_chemical_formula_weight         753.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.253(8)
_cell_length_b                   15.252(2)
_cell_length_c                   15.873(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3450(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6297
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.640
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0013(3)
_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   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+1.2816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                3424
_reflns_number_total             6040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0106927_1.cif
_cod_data_source_block           compound1
_cod_database_code               4115716