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_4310743
_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            'C19 H31 Al2 N3 O'
_chemical_formula_weight         371.43
_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                 91.595(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3229(10)
_cell_length_b                   13.5500(15)
_cell_length_c                   17.8097(19)
_cell_measurement_temperature    293(2)
_cell_volume                     2248.9(4)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14034
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.4764
_exptl_absorpt_correction_type   'Empirical Used SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.725
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         5139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.725
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                2053
_reflns_number_total             5139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035261zsi20031030_105819.cif
_cod_data_source_block           hjh107m
_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_database_code               4310743