Tetramethylaluminate and Tetramethylgallate Coordination in Rare-Earth Metal Half-Sandwich and Metallocene Complexes
Dietrich, H. Martin; Törnroos, Karl W.; Herdtweck, Eberhardt; Anwander, Reiner; Organometallics 28 (2009) 6739–; doi:10.1021/om9007168

data_4070321
_publ_section_title
;
 Tetramethylaluminate and Tetramethylgallate Coordination in Rare-Earth
 Metal Half-Sandwich and Metallocene Complexes
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6739
_journal_paper_doi               10.1021/om9007168
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C48 H84 Ga2 Y2, 2(C7 H8)'
_chemical_formula_sum            'C62 H100 Ga2 Y2'
_chemical_formula_weight         1162.68
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.420(1)
_cell_angle_beta                 105.644(1)
_cell_angle_gamma                90.633(1)
_cell_formula_units_Z            2
_cell_length_a                   12.2152(6)
_cell_length_b                   13.9753(6)
_cell_length_c                   18.9397(9)
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.206
_cell_volume                     3019.1(2)
_computing_cell_refinement
;
Bruker (2004). SAINT, version 6.45a, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_collection
;
Bruker (1999). SMART, version 5.054, APEX2, 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      103(2)
_diffrn_detector_area_resol_mean '48 \um'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker TXS APEX-II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34785
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.820
_exptl_absorpt_correction_T_max  0.3804
_exptl_absorpt_correction_T_min  0.2969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS version 2008/1, G.M Sheldrick, University of 
G\"ttingen, Germany, 2008.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.169
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10667
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0755
_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^)+(0.0493P)^2^+30.2417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1842
_reflns_number_gt                8359
_reflns_number_total             10667
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om9007168_si_002.cif
_cod_data_source_block           Compound5a
_cod_database_code               4070321