Reactivity of halfsandwich rare-earth metal methylaluminates toward potassium (2,4,6-tri-tert-butylphenyl)amide and 1-adamantylamine
Schädle, Dorothea; Enders, Markus; Schädle, Christoph; Maichle-Mössmer, Cäcilia; Törnroos, Karl W.; Anwander, Reiner; New J. Chem. 39 (2015) 7640–; doi:10.1039/C5NJ00800J

data_7054861
_publ_section_title
;
 Reactivity of halfsandwich rare-earth metal methylaluminates toward
 potassium (2,4,6-tri-tert-butylphenyl)amide and 1-adamantylamine
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              7640
_journal_paper_doi               10.1039/C5NJ00800J
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C39 H56 Al Lu N2'
_chemical_formula_sum            'C39 H56 Al Lu N2'
_chemical_formula_weight         754.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-03-19 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                105.1910(10)
_cell_angle_beta                 113.6950(10)
_cell_angle_gamma                106.4890(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1090(3)
_cell_length_b                   13.6700(3)
_cell_length_c                   13.7168(3)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    153.(2)
_cell_measurement_theta_max      31.2112
_cell_measurement_theta_min      4.4084
_cell_volume                     1801.47(8)
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_collection       'COSMO v1.61'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'Ortep3, POV-Ray'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47618
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.72
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.792
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         8927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+0.8892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0420
_reflns_number_gt                8244
_reflns_number_total             8927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj00800j2.cif
_cod_data_source_block           ds194
_cod_depositor_comments
'Adding full bibliography for 7054859--7054864.cif.'
_cod_original_cell_volume        1801.47(7)
_cod_database_code               7054861
_shelx_res_checksum              4513