Implementation of Ln(AlMe4)3as Precursors in Postlanthanidocene Chemistry
Zimmermann, Melanie; Törnroos, Karl W.; Anwander, Reiner; Organometallics 25 (2006) 3593–; doi:10.1021/om060244d

data_4075355
_publ_section_title
;
 Implementation of Ln(AlMe4)3as Precursors in Postlanthanidocene Chemistry
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3593
_journal_paper_doi               10.1021/om060244d
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C37 H65 Al2 N2 O Y, C3.5 H4.0'
_chemical_formula_sum            'C40.5 H69 Al2 N2 O Y'
_chemical_formula_weight         742.85
_chemical_name_common
;
(BDPPthf)Y(AlMe4)(AlMe3) toluene solvate
;
_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                106.7580(10)
_cell_angle_beta                 90.6200(10)
_cell_angle_gamma                106.3560(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4487(6)
_cell_length_b                   12.4523(6)
_cell_length_c                   14.9992(7)
_cell_measurement_reflns_used    16906
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.363
_cell_measurement_theta_min      2.299
_cell_volume                     2125.52(18)
_computing_cell_refinement
;
Bruker (2002). 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 (2002). SAINT, version 6.45a, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_molecular_graphics
;
Brandenburg, K. (2005). 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. (1997). SHELXS97 and SHELXL97. University of 
G\"ottingen, Germany.
;
_computing_structure_solution
;     
Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of 
G\"ottingen, Germany. 
;
_diffrn_ambient_temperature      153(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-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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            27884
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  '32 h'
_diffrn_standards_number         502
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  0.8640
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Bruker AXS (2003). SHELXTL. Version 6.14. 
Bruker AXS Inc., Madison, Wisconsin, USA. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8704
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+0.9216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                7496
_reflns_number_total             8704
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om060244dsi20060317_031151.cif
_cod_data_source_block           mz1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2125.51(18)
_cod_database_code               4075355