(3-{[2,6-Bis(1-methylethyl)phenyl]imino-κ<i>N</i>}-1-phenylbut-1-en-1-olato-κ<i>O</i>)dimethylaluminium
Hao, Haijun; Zhu, Baichun; Yi, Jianjun; Acta Crystallographica Section E 68 (2012) m351–m352; doi:10.1107/S1600536812005880

data_2234489
_publ_section_title
;
 (3-{[2,6-Bis(1-methylethyl)phenyl]imino-\k<i>N</i>}-1-phenylbut-1-en-1-olato-\k<i>O</i>)dimethylaluminium
;
_journal_coeditor_code           ZQ2142
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m351
_journal_page_last               m352
_journal_paper_doi               10.1107/S1600536812005880
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Al (C H3)2 (C22 H26 N O)]'
_chemical_formula_moiety         'C24 H32 Al N O'
_chemical_formula_sum            'C24 H32 Al N O'
_chemical_formula_weight         377.49
_chemical_name_systematic
;(3-{[2,6-Bis(1-methylethyl)phenyl]imino-<i>\kN</i>}-1-phenylbut-1-en-1-olato-
<i>\kO</i>](dimethyl)aluminium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.889(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.231(4)
_cell_length_b                   9.994(3)
_cell_length_c                   15.289(4)
_cell_measurement_reflns_used    960
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.10
_cell_measurement_theta_min      2.45
_cell_volume                     2268.6(11)
_computing_cell_refinement       'SMART and SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0958
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12801
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.1518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                2308
_reflns_number_total             4662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zq2142.cif
_cod_data_source_block           I
_cod_original_cell_volume        2268.7(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234489
_cod_database_fobs_code          2234489