Functionalized Ferrocenes from [3+2] Cycloadditions in Bridging Vinylalkylidene Diiron Complexes
Busetto, Luigi; Marchetti, Fabio; Mazzoni, Rita; Salmi, Mauro; Zacchini, Stefano; Zanotti, Valerio; Organometallics 28 (2009) 3465–; doi:10.1021/om9002472

data_4069529
_publ_section_title
;
 Functionalized Ferrocenes from [3+2] Cycloadditions in Bridging
 Vinylalkylidene Diiron Complexes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3465
_journal_paper_doi               10.1021/om9002472
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C30 H26 Fe O'
_chemical_formula_weight         458.36
_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                89.3930(10)
_cell_angle_beta                 73.7160(10)
_cell_angle_gamma                73.6680(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3008(9)
_cell_length_b                   10.6616(9)
_cell_length_c                   11.2231(10)
_cell_measurement_reflns_used    3694
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1865
_cell_measurement_theta_min      2.422
_cell_volume                     1132.25(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12690
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.9101
_exptl_absorpt_correction_T_min  0.8637
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'bright orange'
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4902
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0436P)^2^+0.2439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                3814
_reflns_number_total             4902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9002472_si_002.cif
_cod_data_source_block           p-1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069529