Four- and Five-Coordinate Aluminum Ketiminate Complexes: Synthesis, Characterization, and Ring-Opening Polymerization
Yu, Ru-Ching; Hung, Chen-Hsiung; Huang, Jui-Hsien; Lee, Horng-Yi; Chen, Jwu-Ting; Inorganic Chemistry 41 (2002) 6450–6455; doi:10.1021/ic025785j

data_4318946
_publ_section_title
;
 Four- and Five-Coordinate Aluminum Ketiminate Complexes:
 Synthesis, Characterization, and Ring-Opening Polymerization
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   24
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6450
_journal_page_last               6455
_journal_paper_doi               10.1021/ic025785j
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C34 H48 Al Cl N2 O2'
_chemical_formula_weight         579.17
_space_group_IT_number           1
_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                69.148(6)
_cell_angle_beta                 87.452(7)
_cell_angle_gamma                71.598(5)
_cell_formula_units_Z            2
_cell_length_a                   10.416(3)
_cell_length_b                   12.683(4)
_cell_length_c                   14.364(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1677.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.2428
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10686
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.6446
_exptl_absorpt_correction_type   'Empirical Used SADABS'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.511
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         8836
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.511
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          2.845
_refine_ls_shift/su_mean         0.395
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                2361
_reflns_number_total             8836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025785j_s5.cif
_cod_data_source_block           hjh038m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1677.6(9)
_cod_database_code               4318946