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_4070320
_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 Al2 La2, 4(C7 H8)'
_chemical_formula_sum            'C76 H116 Al2 La2'
_chemical_formula_weight         1361.47
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                107.1632(4)
_cell_angle_beta                 100.7283(4)
_cell_angle_gamma                111.1447(4)
_cell_formula_units_Z            1
_cell_length_a                   11.2689(1)
_cell_length_b                   12.8630(1)
_cell_length_c                   15.3727(2)
_cell_measurement_reflns_used    6844
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      1.47
_cell_volume                     1875.63(3)
_computing_cell_refinement       'DENZO (Nonius, 2001b)'
_computing_data_collection       'Kappa-CCD Control Software (Nonius, 2001a)'
_computing_data_reduction        'DENZO (Nonius, 2001b)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      173(1)
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 100.0
_diffrn_measured_fraction_theta_max 100.0
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Nonius \k-CCD diffractometer'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37027
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(applied during the scaling procedure; Nonius, 2001b)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.61
_exptl_crystal_size_min          0.15
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_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(Fo^2^)+(0.0347P)^2^+1.5823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                6361
_reflns_number_total             6868
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om9007168_si_002.cif
_cod_data_source_block           Compound3bprime
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4070320