Organoaluminum(III) complexes of the bis-N,N’-(2,6-diisopropylphenyl)imidazolin-2-imine ligand
Todd, Angela D.K.; McClennan, William L.; Masuda, Jason Douglas; RSC Adv.  (2016) –; doi:10.1039/C6RA15507C

data_7225966
_publ_section_title
;
 Organoaluminum(III) complexes of the
 bis-N,N&#x2019;-(2,6-diisopropylphenyl)imidazolin-2-imine ligand
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA15507C
_journal_year                    2016
_chemical_formula_sum            'C58 H84 Al2 N6'
_chemical_formula_weight         919.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-11 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                62.143(2)
_cell_angle_beta                 75.811(2)
_cell_angle_gamma                89.463(2)
_cell_formula_units_Z            4
_cell_length_a                   12.064(2)
_cell_length_b                   22.957(4)
_cell_length_c                   24.196(4)
_cell_measurement_reflns_used    9320
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.49
_cell_volume                     5700.5(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Siemens/Bruker APEXII'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55016
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.900
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1230
_refine_ls_number_reflns         19990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+2.4094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14473
_reflns_number_total             19990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra15507c2.cif
_cod_data_source_block           BM105_0m
_cod_original_cell_volume        5700.7(17)
_cod_database_code               7225966
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              6095
_shelx_hkl_checksum              94893