Synthesis of Aluminum Complexes of Triaza Framework Ligands and Their Catalytic Activity toward Polymerization of ε-Caprolactone
Bakthavachalam, K.; Reddy, N. Dastagiri; Organometallics 32 (2013) 3174–; doi:10.1021/om3011432

data_4089387
_publ_section_title
;
 Synthesis of Aluminum Complexes of Triaza Framework Ligands and Their
 Catalytic Activity toward Polymerization of \e-Caprolactone
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3174
_journal_paper_doi               10.1021/om3011432
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C43 H59 Al2 N3'
_chemical_formula_weight         671.89
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6393(3)
_cell_length_b                   21.5890(4)
_cell_length_c                   10.3737(2)
_cell_measurement_reflns_used    4021
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2130
_cell_measurement_theta_min      2.7177
_cell_volume                     3950.46(13)
_computing_cell_refinement
;
'Sun Feb 21 17:06:07 2010'
;
_computing_data_collection
;
'Sun Feb 21 17:06:07 2010'
;
_computing_data_reduction
;
'Sun Feb 21 17:06:07 2010'
;
_computing_molecular_graphics    ORTEP
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.855
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11999
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Sun Feb 21 17:06:07 2010'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0016(6)
_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   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                2864
_reflns_number_total             4728
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om3011432_si_002.cif
_cod_data_source_block           '[L1Al2Me5]'
_cod_database_code               4089387