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_4066729
_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_moiety         'C40 H68 Al4 N4 O4. 0.5 C7 H8'
_chemical_formula_sum            'C43.5 H72 Al4 N4 O4'
_chemical_formula_weight         822.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.028(13)
_cell_angle_beta                 102.054(12)
_cell_angle_gamma                117.194(13)
_cell_formula_units_Z            2
_cell_length_a                   13.305(3)
_cell_length_b                   14.328(3)
_cell_length_c                   15.4189(19)
_cell_measurement_reflns_used    76
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.36
_cell_measurement_theta_min      3.456
_cell_volume                     2475.4(9)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49612
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.954
_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    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.221
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         11285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0680
_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^)+(0.1066P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                6486
_reflns_number_total             11285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1005963_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2475.5(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C43.50 H72 Al4 N4 O4'
_cod_database_code               4066729