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_7225962
_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            'C66 H91 Al F12 N6 O14 S4'
_chemical_formula_weight         1575.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-14 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.1980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6935(15)
_cell_length_b                   16.0668(19)
_cell_length_c                   19.437(2)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.41
_cell_volume                     3874.6(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens/Bruker APEXII'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27730
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.074
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       needle
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     997
_refine_ls_number_reflns         14581
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+1.1420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1136
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                12415
_reflns_number_total             14581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra15507c2.cif
_cod_data_source_block           2015_08_14_AT186_cation_0m
_cod_database_code               7225962
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              78323
_shelx_hkl_checksum              97517