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_4089385
_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            'C40 H50 Al N3'
_chemical_formula_weight         599.81
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_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                 99.702(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.0797(5)
_cell_length_b                   12.3983(3)
_cell_length_c                   31.9357(8)
_cell_measurement_reflns_used    5828
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2502
_cell_measurement_theta_min      2.5829
_cell_volume                     7056.2(3)
_computing_cell_refinement
;
'Thu Jul 19 12:45:39 2012'
;
_computing_data_collection
;
'Thu Jul 19 12:45:39 2012'
;
_computing_data_reduction
;
'Thu Jul 19 12:45:39 2012'
;
_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 0.999
_diffrn_measured_fraction_theta_max 0.840
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.1131
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            32262
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.31
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_correction_T_min  0.9714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Thu Jul 19 12:45:39 2012'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         16235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+2.8676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                9365
_reflns_number_total             16235
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om3011432_si_002.cif
_cod_data_source_block           '[L1(AlMe2)]'
_cod_database_code               4089385