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_4073202
_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         'C27 H47 O2 Sc Si3'
_chemical_formula_sum            'C27 H47 O2 Sc Si3'
_chemical_formula_weight         532.88
_chemical_name_common            '[Sc{C5Me4SiMe(C4H3O-2)}(CH2SiMe3)2(THF)]'
_chemical_name_systematic
;
 [Sc{C5Me4SiMe(C4H3O-2)}(CH2SiMe3)2(THF)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.093(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.278(10)
_cell_length_b                   9.313(5)
_cell_length_c                   19.002(10)
_cell_measurement_reflns_used    6643
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.10
_cell_volume                     3150(3)
_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      130(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19430
_diffrn_reflns_theta_full        27.33
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.9137
_exptl_absorpt_correction_T_min  0.8096
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         6957
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0789P)^2^+2.6232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                5101
_reflns_number_total             6957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0701726-file001.cif
_cod_data_source_block           compound_5a
_cod_original_cell_volume        3151(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4073202