Aluminum alkoxide, amide and halide complexes supported by a bulky dipyrromethene ligand: synthesis, characterization, and preliminary ε-caprolactone polymerization activity.
Gianopoulos, Christopher G.; Kumar, Nishant; Zhao, Yihong; Jia, Li; Kirschbaum, Kristin; Mason, Mark R.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13787–13797; doi:10.1039/c6dt02449a

data_7040131
_publ_section_title
;
 Aluminum alkoxide, amide and halide complexes supported by a bulky
 dipyrromethene ligand: synthesis, characterization, and preliminary
 \e-caprolactone polymerization activity.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13787
_journal_page_last               13797
_journal_paper_doi               10.1039/c6dt02449a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C41 H49 Al N2 O2'
_chemical_formula_sum            'C41 H49 Al N2 O2'
_chemical_formula_weight         628.80
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-17 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9055(3)
_cell_length_b                   15.3152(3)
_cell_length_c                   17.3140(4)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      68.410
_cell_measurement_theta_min      3.854
_cell_volume                     3687.28(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Duo with Apex II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16862
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        68.901
_diffrn_reflns_theta_max         68.901
_diffrn_reflns_theta_min         3.853
_diffrn_source                   'ImuS microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 2632 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.7533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                6299
_reflns_number_total             6728
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02449a2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7040128--7040134.cif.'
_cod_database_code               7040131
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              78439