Synthesis and Structural Characterization of a Novel Aluminum Amidato Derivative Exhibiting a Rare 16-Membered Wheel Containing Four Aluminum Centers
Tabernero, Vanessa; Mosquera, Marta E. G.; Cuenca, Tomás; Organometallics 29 (2010) 3642–; doi:10.1021/om1005963

data_4066728
_publ_section_title
;
 Synthesis and Structural Characterization of a Novel Aluminum Amidato
 Derivative Exhibiting a Rare 16-Membered Wheel Containing Four Aluminum
 Centers
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3642
_journal_paper_doi               10.1021/om1005963
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C16 H24 N2 O2'
_chemical_formula_weight         276.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 107.239(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1061(18)
_cell_length_b                   17.833(2)
_cell_length_c                   9.8945(8)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    200
_cell_measurement_theta_max      19.658
_cell_measurement_theta_min      3.256
_cell_measurement_wavelength     0.71073
_cell_volume                     1534.6(4)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32780
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.365
_exptl_crystal_size_min          0.196
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0623P)^2^+0.7996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                2533
_reflns_number_total             3514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1005963_si_001.cif
_cod_data_source_block           1,2-C6H4{NH(CO)t-Bu}2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4066728