Synthesis of aryloxyaluminium hydrides and their conversion into aryloxyalumoxanes (ArOAlO)n
Shekar, Sukesh; Taylor, Mamie M.; Twamley, Brendan; Wehmschulte, Rudolf J.; Dalton Transactions  (2009) 9322–; doi:10.1039/b913607j

data_7002624
_publ_section_title
;
 Synthesis of aryloxyaluminium hydrides and their conversion into
 aryloxyalumoxanes (ArOAlO)n
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9322
_journal_paper_doi               10.1039/b913607j
_journal_year                    2009
_chemical_formula_moiety         'C33 H48 Al N O'
_chemical_formula_sum            'C33 H48 Al N O'
_chemical_formula_weight         501.70
_chemical_name_common            Dipp-OAlH2.NMe3
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 96.581(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.875(2)
_cell_length_b                   9.497(2)
_cell_length_c                   33.002(8)
_cell_measurement_reflns_used    9184
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.10
_cell_measurement_theta_min      2.23
_cell_volume                     3074.6(12)
_computing_cell_refinement       'Bruker, 2006; SAINT+ v. 7.23a'
_computing_data_collection       'Bruker, 2001; SMART v. 5.630'
_computing_data_reduction        'Bruker, 2006; SAINT+ v. 7.23a'
_computing_molecular_graphics    'Bruker, 2003; XP, SHELXTL v. 6.14'
_computing_publication_material  'Bruker, 2003; XCIF, SHELXTL v. 6.14'
_computing_structure_refinement  'Bruker, 2003; XL,SHELXTL v. 6.14''
_computing_structure_solution    'Bruker, 2003; XS, SHELXTL v. 6.14'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            46931
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_correction_T_min  0.9414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2004/1 ; Bruker, 2004'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5581
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0324P)^2^+2.9225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                5126
_reflns_number_total             5581
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b913607j.txt
_cod_data_source_block           bt964
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3074.8(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7002624