Mononuclear Aluminum Hydroxide for the Design of Well-Defined Homogeneous Catalysts
Guangcai Bai; Sanjay Singh; Herbert W. Roesky; Mathias Noltemeyer; Hans-Georg Schmidt; Journal of the American Chemical Society 127 (2005) 3449–3455; doi:10.1021/ja043585w

data_4111522
_publ_section_title
;
 Mononuclear Aluminum Hydroxide for the Design of Well-Defined Homogeneous
 Catalysts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3449
_journal_page_last               3455
_journal_paper_doi               10.1021/ja043585w
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C40 H54 Al Cl N2 O Zr'
_chemical_formula_weight         732.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   18.375(2)
_cell_length_b                   20.171(4)
_cell_length_c                   10.0747(9)
_cell_measurement_temperature    200(2)
_cell_volume                     3734.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE AED2'
_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    0.0606
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5394
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.8166
_exptl_absorpt_correction_T_min  0.7287
_exptl_absorpt_correction_type   semiempirical
_exptl_absorpt_process_details   'azimuthal scans'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0270P)^2^+4.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                3077
_reflns_number_total             3368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja043585wsi20041223_050525.cif
_cod_data_source_block           r1089y
_cod_database_code               4111522