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_7225961
_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            'C67 H100 Al2 N6'
_chemical_formula_weight         1043.48
_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   mixed
_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                90.186(3)
_cell_angle_beta                 96.123(2)
_cell_angle_gamma                111.258(2)
_cell_formula_units_Z            1
_cell_length_a                   9.3542(18)
_cell_length_b                   9.5893(18)
_cell_length_c                   19.621(4)
_cell_measurement_reflns_used    5594
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.28
_cell_volume                     1629.2(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Siemens/Bruker APEXII'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10772
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.090
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5605
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+0.1976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4420
_reflns_number_total             5605
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra15507c2.cif
_cod_data_source_block           2014_11_15_IMAlMe3_0m
_cod_original_cell_volume        1629.2(5)
_cod_database_code               7225961
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              19504
_shelx_hkl_checksum              13794