Two Types of Intramolecular Addition of an Al-N Multiple-Bonded Monomer LAlNAr' Arising from the Reaction of LAl with N3Ar' (L = HC[(CMe)(NAr)]2, Ar' = 2,6-Ar2C6H3, Ar = 2,6-iPr2C6H3)
Hongping Zhu; Jianfang Chai; Vadapalli Chandrasekhar; Herbert W. Roesky; Jörg Magull; Denis Vidovic; Hans-Georg Schmidt; Mathias Noltemeyer; Philip P. Power; William A. Merrill; Journal of the American Chemical Society 126 (2004) 9472–9473; doi:10.1021/ja0475712

data_4112820
_publ_section_title
;
 Two Types of Intramolecular Addition of an Al-N Multiple-Bonded Monomer
 LAlNAr' Arising from the Reaction of LAl with N3Ar' (L = HC[(CMe)(NAr)]2,
 Ar' = 2,6-Ar2C6H3, Ar = 2,6-iPr2C6H3)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9472
_journal_page_last               9473
_journal_paper_doi               10.1021/ja0475712
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C59 H78 Al N3'
_chemical_formula_weight         856.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.051(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3496(6)
_cell_length_b                   26.2644(15)
_cell_length_c                   16.0109(7)
_cell_measurement_temperature    133(2)
_cell_volume                     5037.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  IPDS2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24428
_diffrn_reflns_theta_full        24.81
_diffrn_reflns_theta_max         24.81
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.081
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       prism
_exptl_crystal_F_000             1864
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0633
_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^)+(0.0626P)^2^+2.3187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                5709
_reflns_number_total             8626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0475712si20040427_053205.cif
_cod_data_source_block           compound2
_cod_database_code               4112820