Redox-Active Organometallics: Magnetic and Electronic Couplings through Carbon-Silicon Hybrid Molecular Connectors
Paul Hamon; Frederic Justaud; Olivier Cador; Philippe Hapiot; Stéphane Rigaut; Loïc Toupet; Lahcène Ouahab; Harald Stueger; Jean-René Hamon; Claude Lapinte; Journal of the American Chemical Society 130 (2008) 17372–17383; doi:10.1021/ja804608z

data_4108863
_publ_section_title
;
 Redox-Active Organometallics: Magnetic and Electronic Couplings through
 Carbon-Silicon Hybrid Molecular Connectors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17372
_journal_page_last               17383
_journal_paper_doi               10.1021/ja804608z
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C40 H45 Fe P2 Si'
_chemical_formula_weight         671.64
_chemical_name_systematic
;
 ?
;
_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                96.1630(10)
_cell_angle_beta                 97.1290(10)
_cell_angle_gamma                103.8880(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4917(2)
_cell_length_b                   11.2276(3)
_cell_length_c                   19.7051(6)
_cell_measurement_temperature    120(1)
_cell_volume                     1791.26(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7865
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.570
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0578
_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^)+(0.1087P)^2^+0.3459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                5489
_reflns_number_total             7865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804608z_si_002.cif
_cod_data_source_block           Cmpd1
_cod_database_code               4108863