Neutral and cationic aluminium complexes containing a chiral (OSSO)-type bis(phenolato) ligand: synthesis, structures and polymerization activity
Lian, Bing; Ma, Haiyan; Spaniol, Thomas P.; Okuda, Jun; Dalton Transactions  (2009) 9033–9042; doi:10.1039/b909287k

data_7002571
_publ_section_title
;
 Neutral and cationic aluminium complexes containing a chiral
 (OSSO)-type bis(phenolato) ligand: synthesis, structures and
 polymerization activity
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              9033
_journal_page_last               9042
_journal_paper_doi               10.1039/b909287k
_journal_year                    2009
_chemical_formula_moiety         'C29 H41 Al O2 S2'
_chemical_formula_sum            'C29 H41 Al O2 S2'
_chemical_formula_weight         512.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   34.2888(12)
_cell_length_b                   34.2888(12)
_cell_length_c                   10.4408(4)
_cell_measurement_reflns_used    5514
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      23.33
_cell_measurement_theta_min      2.12
_cell_volume                     12275.5(8)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  '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  0.1177
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            80557
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9715
_exptl_absorpt_correction_T_min  0.8519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4415
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.00040(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         13484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+9.4014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1938
_reflns_number_gt                9575
_reflns_number_total             13484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909287k.txt
_cod_data_source_block           rac-2b
_cod_original_sg_symbol_H-M      P4/n
_cod_database_code               7002571