Electronic influence of ligand substituents on the rate of polymerization of ε-caprolactone by single-site aluminium alkoxide catalysts
Alcazar-Roman, Luis M.; O'Keefe, Brendan J.; Hillmyer, Marc A.; Tolman, William B.; Dalton Transactions  (2003) 3082–3087; doi:10.1039/b303760f

data_7013049
_publ_section_title
;
 Electronic influence of ligand substituents on the rate of polymerization
 of \e-caprolactone by single-site aluminium alkoxide catalysts
;
_journal_coden_ASTM              DTARAF
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              3082
_journal_page_last               3087
_journal_paper_doi               10.1039/b303760f
_journal_year                    2003
_chemical_formula_moiety         'C29 H43 Al Br2 N2 O3, 0.5(C7 H8)'
_chemical_formula_sum            'C32.5 H47 Al Br2 N2 O3'
_chemical_formula_weight         700.52
_chemical_name_common            02180m
_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                111.851(2)
_cell_angle_beta                 94.902(2)
_cell_angle_gamma                99.557(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1742(11)
_cell_length_b                   13.0089(14)
_cell_length_c                   14.1058(15)
_cell_measurement_reflns_used    3256
_cell_measurement_temperature    173(2)
_cell_volume                     1686.5(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, 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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16745
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.820246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5965
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.8459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                4725
_reflns_number_total             5965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303760f.txt
_cod_data_source_block           3c
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C32.50 H47 Al Br2 N2 O3'
_cod_database_code               7013049