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_4112821
_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           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                76.04(3)
_cell_angle_beta                 74.54(4)
_cell_angle_gamma                64.63(4)
_cell_formula_units_Z            2
_cell_length_a                   11.806(8)
_cell_length_b                   12.766(5)
_cell_length_c                   19.718(8)
_cell_measurement_temperature    133(2)
_cell_volume                     2560(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0285
_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       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39096
_diffrn_reflns_theta_full        24.81
_diffrn_reflns_theta_max         24.81
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.9843
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       cubic
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         8758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+3.1100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                6992
_reflns_number_total             8758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0475712si20040427_053229.cif
_cod_data_source_block           compound3
_cod_database_code               4112821