N-Benzoylbenzamidinate complexes of aluminium: highly efficient initiators for the ring-opening polymerization of ε-caprolactone.
Bakthavachalam, K.; Rajagopal, Ashwene; Dastagiri Reddy, N.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14816–14823; doi:10.1039/c4dt02026j

data_7031991
_publ_section_title
;
 N-Benzoylbenzamidinate complexes of aluminium: highly efficient
 initiators for the ring-opening polymerization of \e-caprolactone.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14816
_journal_page_last               14823
_journal_paper_doi               10.1039/c4dt02026j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C53 H57 Al N4 O2'
_chemical_formula_weight         809.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   13.1875(5)
_cell_length_b                   17.1684(9)
_cell_length_c                   20.1357(10)
_cell_measurement_reflns_used    2516
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2913
_cell_measurement_theta_min      2.5401
_cell_volume                     4558.9(4)
_computing_cell_refinement
;
'Tue Sep 18 10:41:22 2012'
;
_computing_data_collection
;
'Tue Sep 18 10:41:22 2012'
;
_computing_data_reduction
;
'Tue Sep 18 10:41:22 2012'
;
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELX-97
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.1368
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14431
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Tue Sep 18 10:41:22 2012'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.051
_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   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0134P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                5060
_reflns_number_total             7812
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt02026j2.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
'Adding full bibliography for 7031990--7031992.cif.'
_cod_database_code               7031991