Bis(tetramethylaluminate) Complexes of Yttrium and Lanthanum Supported by a Quinolyl-Substituted Cyclopentadienyl Ligand: Synthesis and Performance in Isoprene Polymerization
Litlabø, Rannveig; Enders, Markus; Törnroos, Karl W.; Anwander, Reiner; Organometallics 29 (2010) 2588–; doi:10.1021/om100283b

data_4066087
_publ_section_title
;
 Bis(tetramethylaluminate) Complexes of Yttrium and Lanthanum Supported by
 a Quinolyl-Substituted Cyclopentadienyl Ligand: Synthesis and Performance
 in Isoprene Polymerization
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2588
_journal_paper_doi               10.1021/om100283b
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C26 H42 Al2 N Y, 0.5(C6 H6)'
_chemical_formula_sum            'C29 H45 Al2 N Y'
_chemical_formula_weight         550.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.484(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.0059(8)
_cell_length_b                   12.8286(4)
_cell_length_c                   17.3669(5)
_cell_measurement_temperature    120(2)
_cell_volume                     5896.3(3)
_computing_cell_refinement
;
Bruker (2004). SAINT, version 6.45a, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_collection
;
Bruker (1999). SMART, version 5.054, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_reduction
;
Bruker (2004). SAINT, version 6.45a, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_molecular_graphics
;
Brandenburg, K. (2007). DIAMOND. Version 3.1. Crystal Impact GbR, Bonn, 
Germany.
;
_computing_publication_material
;
Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_structure_refinement
;
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_computing_structure_solution
;     
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '48 \um'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-AXS SMART 2K CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49076
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.054
_exptl_absorpt_correction_T_max  0.8867
_exptl_absorpt_correction_T_min  0.2990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS version 2008/2, G.M Sheldrick, University of 
G\"ttingen, Germany, 2008. 
;
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         8627
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0298P)^2^+9.6295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                6536
_reflns_number_total             8627
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om100283b_si_001.cif
_cod_data_source_block           Compound2a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4066087