Ferrocenes Containing a Pendant Propargylic Chain Obtained via Addition of Propargyl Alcohol to μ-Vinyliminium Ligands in Diiron Complexes
Busetto, Luigi; Mazzoni, Rita; Salmi, Mauro; Zacchini, Stefano; Zanotti, Valerio; Organometallics 31 (2012) 2667–; doi:10.1021/om200904s

data_4077874
_publ_section_title
;
 Ferrocenes Containing a Pendant Propargylic Chain Obtained via Addition
 of Propargyl Alcohol to \m-Vinyliminium Ligands in Diiron Complexes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2667
_journal_paper_doi               10.1021/om200904s
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C26 H27 Fe2 N O'
_chemical_formula_weight         481.19
_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                105.555(2)
_cell_angle_beta                 95.967(2)
_cell_angle_gamma                101.465(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9265(11)
_cell_length_b                   9.8809(13)
_cell_length_c                   15.145(2)
_cell_measurement_reflns_used    5407
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.0115
_cell_measurement_theta_min      2.202
_cell_volume                     1104.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11249
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.8674
_exptl_absorpt_correction_T_min  0.7957
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0653P)^2^+0.3643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                3549
_reflns_number_total             4289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200904s_si_002.cif
_cod_data_source_block           p-1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077874