The Selective Preparation of an Aluminum Oxide and Its Isomeric C-H-Activated Hydroxide
Hongping Zhu; Jianfang Chai; Vojtech Jancik; Herbert W. Roesky; William A. Merrill; Philip P. Power; Journal of the American Chemical Society 127 (2005) 10170–10171; doi:10.1021/ja052400y

data_4111819
_publ_contact_author_address
;Institut f\"ur Anorganische Chemie der 
Georg-August-Universit\"at G\"ottingen, 
Tammannstrasse 4, D 37077 G\"ottingen, Germany
;
_publ_contact_author_email       vjancik@centrum.cz
_publ_contact_author_fax         +49-551-393373
_publ_contact_author_name        'Vojtech Jancik'
_publ_contact_author_phone       +49-551-393010
_publ_section_title
;
 The Selective Preparation of an Aluminum Oxide and Its Isomeric
 C-H-Activated Hydroxide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10170
_journal_page_last               10171
_journal_paper_doi               10.1021/ja052400y
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C54.14 H67.65 Al N3'
_chemical_formula_weight         787.44
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 97.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.560(4)
_cell_length_b                   10.457(2)
_cell_length_c                   40.816(8)
_cell_measurement_reflns_used    6498
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.07
_cell_measurement_theta_min      2.18
_cell_volume                     9128(3)
_computing_cell_refinement       'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_data_collection       'Proteum (v 1.40, Bruker 2002)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (v 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.602
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker three circle diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'mirror system'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            30396
_diffrn_reflns_theta_full        59.07
_diffrn_reflns_theta_max         59.07
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.9360
_exptl_absorpt_correction_T_min  0.8776
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       block
_exptl_crystal_F_000             3412
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         6498
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0361P)^2^+9.2234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                5518
_reflns_number_total             6498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja052400ysi20050613_093327.cif
_cod_data_source_block           Compound3
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4111819