(2,4-Di-<i>tert</i>-butyl-6-{(<i>E</i>)-[(<i>E</i>)-2-(2-methoxybenzylideneamino)cyclohexyl]iminomethyl}phenolato)dimethylaluminum(III)
Wu, Jin-Cai; Acta Crystallographica Section E 65 (2009) m95–; doi:10.1107/S1600536808041858

data_2220548
_publ_section_title
(2,4-Di-<i>tert</i>-butyl-6-{(<i>E</i>)-[(<i>E</i>)-2-(2-methoxybenzylideneamino)cyclohexyl]iminomethyl}phenolato)dimethylaluminum(III)
_journal_coeditor_code           HY2172
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m95
_journal_paper_doi               10.1107/S1600536808041858
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Al (C H3)2 (C29 H39 N2 O2)]'
_chemical_formula_moiety         'C31 H45 Al N2 O2'
_chemical_formula_sum            'C31 H45 Al N2 O2'
_chemical_formula_weight         504.67
_chemical_name_systematic
;(2,4-Di-tert-butyl-6-{(<i>E</i>)-[(<i>E</i>)-2-(2-
methoxybenzylideneamino)cyclohexyl]iminomethyl}phenolato)dimethylaluminum(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 111.8100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5841(9)
_cell_length_b                   10.4430(6)
_cell_length_c                   20.4534(12)
_cell_measurement_reflns_used    16999
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      25.804
_cell_measurement_theta_min      2.407
_cell_volume                     3090.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      303(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16414
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+0.13P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                4158
_reflns_number_total             6069
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2172.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220548
_cod_database_fobs_code          2220548