Metal-Induced Coordination Inversion and Carbon-Nitrogen Bond Rearrangement. Structurally Characterized Phenyl Isocyanate Inserted into Aluminum Methyl Compounds and O- and N-Bound Aluminum Compounds
Chia-Fu Tsai; Hsing-Jen Chen; Jr-Chiuan Chang; Cheng-Hsiang Hung; Chun-Chia Lai; Ching-Han Hu; Jui-Hsien Huang; Inorganic Chemistry 43 (2004) 2183–2188; doi:10.1021/ic035261z

data_4310742
_publ_section_title
;
 Metal-Induced Coordination Inversion and Carbon-Nitrogen Bond
 Rearrangement. Structurally Characterized Phenyl Isocyanate Inserted into
 Aluminum Methyl Compounds and O- and N-Bound Aluminum Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2183
_journal_page_last               2188
_journal_paper_doi               10.1021/ic035261z
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C16 H22 Al N3 O'
_chemical_formula_weight         299.35
_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                 101.194(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.274(2)
_cell_length_b                   10.5400(17)
_cell_length_c                   12.2178(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1676.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1251
_diffrn_reflns_av_sigmaI/netI    0.2095
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10379
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  -0.0146
_exptl_absorpt_correction_type   'Empirical Used SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.1716
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.388
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1030P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2292
_reflns_number_gt                1266
_reflns_number_total             3815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035261zsi20031030_105557.cif
_cod_data_source_block           hjh101n
_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        1676.9(5)
_cod_database_code               4310742