Ring-Opening of a Furyl Group Appended to the Cyclopentadienyl Ligand in Rare-Earth Metal Half-Sandwich Complexes
Hitzbleck, Julia; Okuda, Jun; Organometallics 26 (2007) 3227–; doi:10.1021/om0701726

data_4073203
_publ_section_title
;
 Ring-Opening of a Furyl Group Appended to the Cyclopentadienyl Ligand in
 Rare-Earth Metal Half-Sandwich Complexes
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3227
_journal_paper_doi               10.1021/om0701726
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C28 H53 O2 Sc Si3'
_chemical_formula_sum            'C28 H53 O2 Sc Si3'
_chemical_formula_weight         550.93
_chemical_name_common            '[Sc{C5Me4SiMe2(C4H2MeO-2)}(CH2SiMe3)2(THF)]'
_chemical_name_systematic
;
 [Sc{C5Me4SiMe2(C4H2MeO-2)}(CH2SiMe3)2(THF)]
;
_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                 104.203(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7107(11)
_cell_length_b                   15.9708(16)
_cell_length_c                   20.006(2)
_cell_measurement_reflns_used    6643
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.10
_cell_volume                     3317.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42219
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.7913
_exptl_absorpt_correction_T_min  0.7430
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.70
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         7610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0518P)^2^+1.2637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                6894
_reflns_number_total             7610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0701726-file001.cif
_cod_data_source_block           compound_5b
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4073203