Rare-Earth Metal Alkyl, Amido, and Cyclopentadienyl Complexes Supported by Imidazolin-2-iminato Ligands: Synthesis, Structural Characterization, and Catalytic Application
Alexandra G. Trambitas; Tarun K. Panda; Jelena Jenter; Peter W. Roesky; Constantin Daniliuc; Cristian G. Hrib; Peter G. Jones; Matthias Tamm; Inorganic Chemistry 49 (2010) 2435–2446; doi:10.1021/ic9024052

data_4315092
_publ_contact_author
;
        Peter G. Jones
        Institut f\"ur Anorganische und Analytische Chemie
        Technische Universit\"at Braunschweig
        Postfach 3329
        38023 Braunschweig
        Germany
;
_publ_contact_author_email       p.jones@tu-bs.de
_publ_contact_author_fax         '049 531 391-5387'
_publ_contact_author_phone       '049 531 391-5382'
_publ_section_title
;
 Rare-Earth Metal Alkyl, Amido, and Cyclopentadienyl Complexes Supported
 by Imidazolin-2-iminato Ligands: Synthesis, Structural Characterization,
 and Catalytic Application
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2435
_journal_page_last               2446
_journal_paper_doi               10.1021/ic9024052
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C41 H59 Cl Lu N3 O'
_chemical_formula_weight         820.33
_chemical_name_systematic
; 
 ? 
;
_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                 97.6243(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8284(2)
_cell_length_b                   13.4866(2)
_cell_length_c                   16.4114(2)
_cell_measurement_reflns_used    29755
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7080
_cell_measurement_theta_min      1.9561
_cell_volume                     3911.15(9)
_computing_cell_refinement
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.36 (release 29-09-2008 CrysAlis171 .NET) 
(compiled Sep 29 2008,12:11:20) 
;
_computing_data_collection
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.36 (release 29-09-2008 CrysAlis171 .NET) 
(compiled Sep 29 2008,12:11:20) 
;
_computing_data_reduction
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.36 (release 29-09-2008 CrysAlis171 .NET) 
(compiled Sep 29 2008,12:11:20) 
;
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            95951
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    2.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.36 (release 29-09-2008 CrysAlis171 .NET) 
(compiled Sep 29 2008,12:11:20) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    'methyls rigid and other riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         9675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0390
_refine_ls_wR_factor_ref         0.0399
_reflns_number_gt                6896
_reflns_number_total             9675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9024052_si_002_09.cif
_cod_data_source_block           altr20
_cod_original_cell_volume        3911.14(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4315092