Synthesis and Characterization of an Unusually Stable Dialkylaluminum Aldimine Complex: X-ray Crystal Structure oftrans-[(1,2,3-(t-Bu)3-cyclo-C3)CHNAl(i-Bu)2]2
Gilbertson, Robert D.; Haley, Michael M.; Weakley, Timothy J. R.; Weiss, Hans-Christoph; Boese, Roland; Organometallics 17 (1998) 3105–; doi:10.1021/om980072n

data_4078398
_publ_section_title
;
 Synthesis and Characterization of an Unusually Stable Dialkylaluminum
 Aldimine Complex:&#x00A0; X-ray Crystal Structure
 oftrans-[(1,2,3-(t-Bu)3-cyclo-C3)CHNAl(i-Bu)2]2
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3105
_journal_paper_doi               10.1021/om980072n
_journal_volume                  17
_journal_year                    1998
_chemical_formula_moiety         'C48 H92 Al2 N2 '
_chemical_formula_sum            'C48 H92 Al2 N2'
_chemical_formula_weight         751.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Thu Jan 22 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                97.07(2)
_cell_angle_beta                 113.030(10)
_cell_angle_gamma                103.78(2)
_cell_formula_units_Z            1
_cell_length_a                   10.366(1)
_cell_length_b                   11.290(3)
_cell_length_c                   12.934(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.0
_cell_volume                     1312.8(5)
_computing_cell_refinement       'CAD4/PC (Enraf-Nonius, 1993) '
_computing_data_collection       'CAD4/PC (Enraf-Nonius, 1993) '
_computing_data_reduction        'TEXSAN (Molecular Structure Corp., 1989)'
_computing_publication_material  'TEXSAN (Molecular Structure Corp., 1989)'
_computing_structure_refinement  'TEXSAN (Molecular Structure Corp., 1989)'
_computing_structure_solution    'TEXSAN (Molecular Structure Corp., 1989)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.08843
_diffrn_orient_matrix_UB_12      -0.02189
_diffrn_orient_matrix_UB_13      0.00110
_diffrn_orient_matrix_UB_21      0.06166
_diffrn_orient_matrix_UB_22      0.05643
_diffrn_orient_matrix_UB_23      0.07937
_diffrn_orient_matrix_UB_31      -0.02377
_diffrn_orient_matrix_UB_32      -0.07191
_diffrn_orient_matrix_UB_33      0.03457
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4882
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        14.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.950
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             420.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.36
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3019
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.078
_refine_ls_shift/esd_max         0.074
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I)+(0.02I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.086
_reflns_number_observed          3019
_reflns_number_total             4604
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            om980072n.cif
_cod_data_source_block           MS#_OM980072N
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1312(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C48 H92 Al2 N2 '
_cod_database_code               4078398