Aluminum‒Amido-Mediated Heterolytic Addition of Water Affords an Alumoxane
Myers, Thomas W.; Berben, Louise A.; Organometallics 32 (2013) 6647–; doi:10.1021/om400556s

data_4081806
_publ_section_title
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 Aluminum--Amido-Mediated Heterolytic Addition of Water Affords an
 Alumoxane
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6647
_journal_paper_doi               10.1021/om400556s
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C65.33 H81.74 Al1.33 N4 O2'
_chemical_formula_weight         991.06
_chemical_name_systematic
; 
 ? 
;
_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                 107.0320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   14.9583(3)
_cell_length_b                   26.8456(5)
_cell_length_c                   22.0759(4)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.54
_cell_volume                     8476.1(3)
_computing_cell_refinement       'Bruker Duo'
_computing_data_collection       'Bruker Duo'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker Shelxtl'
_computing_publication_material  'Bruker Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0525
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56551
_diffrn_reflns_theta_full        70.87
_diffrn_reflns_theta_max         70.87
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.8974
_exptl_absorpt_correction_T_min  0.6785
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3210
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.289
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         15822
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0632
_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^)+(0.1091P)^2^+4.7357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1887
_reflns_number_gt                12215
_reflns_number_total             15822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400556s_si_002.cif
_cod_data_source_block           twm154
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4081806