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_7031992
_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            'C60 H45 Al N6 O3'
_chemical_formula_weight         925.00
_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                99.277(3)
_cell_angle_beta                 96.531(3)
_cell_angle_gamma                109.381(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3761(4)
_cell_length_b                   12.4523(5)
_cell_length_c                   19.8133(7)
_cell_measurement_reflns_used    7126
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.3093
_cell_measurement_theta_min      2.9579
_cell_volume                     2570.54(18)
_computing_cell_refinement
;
'Wed Mar 07 13:19:12 2012'
;
_computing_data_collection
;
'Wed Mar 07 13:19:12 2012'
;
_computing_data_reduction
;
'Wed Mar 07 13:19:12 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.1102
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23555
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Wed Mar 07 13:19:12 2012'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .31
_exptl_crystal_size_min          .30
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         9060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                5639
_reflns_number_total             9060
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt02026j2.cif
_cod_data_source_block           Compound4
_cod_depositor_comments
'Adding full bibliography for 7031990--7031992.cif.'
_cod_original_cell_volume        2570.54(16)
_cod_database_code               7031992