Synthesis, Structure, and Redox Chemistry of Ethenyl and Ethynyl Ferrocene Polyaromatic Dyads
Cuffe, Laurence; Hudson, Richard D. A.; Gallagher, John F.; Jennings, Sarah; McAdam, C. John; Connelly, Rosamond B. T.; Manning, Anthony R.; Robinson, Brian. H.; Simpson, Jim; Organometallics 24 (2005) 2051–2060; doi:10.1021/om0492653

data_1100890
_publ_section_title
;
 Synthesis, Structure, and Redox Chemistry of Ethenyl and Ethynyl
 Ferrocene Polyaromatic Dyads
;
_journal_coden_ASTM              ORGND7
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2051
_journal_page_last               2060
_journal_paper_doi               10.1021/om0492653
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C26 H20 Fe'
_chemical_formula_sum            'C26 H20 Fe'
_chemical_formula_weight         388.27
_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
_cell_angle_alpha                101.449(5)
_cell_angle_beta                 100.901(4)
_cell_angle_gamma                95.453(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7278(4)
_cell_length_b                   10.5188(9)
_cell_length_c                   12.0885(8)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     936.69(11)
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5507
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.8879
_exptl_absorpt_correction_T_min  0.7372
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.613
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4528
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      0.607
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0852P)^2^+1.1862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                3841
_reflns_number_total             4528
_reflns_threshold_expression     I>2\s(I)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1100890