Reactions of an Aluminum Amide with Aromatic Nitriles: Formation of Al−N−C Frameworks
Maheswari, K.; Rajendran, N. M.; Meyer, Jens; Reddy, N. Dastagiri; Organometallics 29 (2010) 3799–; doi:10.1021/om100406y

data_4066345
_publ_section_title
;
 Reactions of an Aluminum Amide with Aromatic Nitriles: Formation of
 Al&#x2212;N&#x2212;C Frameworks
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3799
_journal_paper_doi               10.1021/om100406y
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C61 H86 Al3 N5'
_chemical_formula_weight         970.29
_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                97.869(3)
_cell_angle_beta                 95.239(3)
_cell_angle_gamma                101.317(3)
_cell_formula_units_Z            8
_cell_length_a                   12.2943(5)
_cell_length_b                   28.7826(11)
_cell_length_c                   34.8658(14)
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2711
_cell_measurement_theta_min      2.5358
_cell_volume                     11894.8(8)
_computing_cell_refinement
;
'Thu Feb 18 20:16:03 2010'
;
_computing_data_collection
;
'Thu Feb 18 20:16:03 2010'
;
_computing_data_reduction
;
'Thu Feb 18 20:16:03 2010'
;
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0891
_diffrn_reflns_av_sigmaI/netI    0.4669
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            97466
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Thu Feb 18 20:16:03 2010
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.119
_refine_diff_density_min         -2.084
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.00000(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2506
_refine_ls_number_reflns         54121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.3075
_refine_ls_R_factor_gt           0.1154
_refine_ls_shift/su_max          10.432
_refine_ls_shift/su_mean         0.093
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2944
_refine_ls_wR_factor_ref         0.3484
_reflns_number_gt                12415
_reflns_number_total             54121
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om100406y_si_002.cif
_cod_data_source_block           compound_7b
_cod_database_code               4066345