Aluminum Complexes Containing the C‒O‒Al‒O‒C Framework as Efficient Initiators for Ring-Opening Polymerization of ε-Caprolactone
Hao, Pengfei; Yang, Zhi; Li, Wenling; Ma, Xiaoli; Roesky, Herbert W.; Yang, Ying; Li, Jiarong; Organometallics 34 (2015) 105–; doi:10.1021/om500950p

data_4085095
_publ_section_title
;
 Aluminum Complexes Containing the C--O--Al--O--C Framework as Efficient
 Initiators for Ring-Opening Polymerization of \e-Caprolactone
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              105
_journal_paper_doi               10.1021/om500950p
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C43 H57 Al N4 O2'
_chemical_formula_weight         688.91
_chemical_name_systematic
; 
 ? 
;
_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                100.755(4)
_cell_angle_beta                 93.402(5)
_cell_angle_gamma                94.406(4)
_cell_formula_units_Z            4
_cell_length_a                   10.395(2)
_cell_length_b                   19.416(4)
_cell_length_c                   20.274(4)
_cell_measurement_temperature    153(2)
_cell_volume                     3996.8(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47617
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9795
_exptl_absorpt_correction_T_min  0.9717
_exptl_absorpt_correction_type   MULTI-SCANS
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction. 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1098
_refine_ls_number_reflns         19008
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+1.9300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1780
_reflns_number_gt                14683
_reflns_number_total             19008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500950p_si_002.cif
_cod_data_source_block           bo2552
_cod_depositor_comments
'Adding full bibliography for 4085095--4085097.cif.'
_cod_original_cell_volume        3996.7(15)
_cod_database_code               4085095