Organo-aluminium and -gallium complexes with ω-NH-functional alkoxide ligands
Willner, Alexander; Hepp, Alexander; Mitzel, Norbert W.; Dalton Transactions  (2008) 6832–6842; doi:10.1039/b811792f

data_7004766
_publ_section_title
;
 Organo-aluminium and -gallium complexes with \w-NH-functional alkoxide
 ligands
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              6832
_journal_page_last               6842
_journal_paper_doi               10.1039/b811792f
_journal_year                    2008
_chemical_formula_sum            'C14 H35 Al2 N O'
_chemical_formula_weight         287.39
_chemical_name_common
;
(3-tert.-Butylamino-2,2-dimethyl-1-propanolato-O,N)-
dimethylaluminium-O-trimethylaluminium adduct
;
_chemical_name_systematic
;
[3-tert.-Butylamino-2,2-dimethyl-1-propanolato-O,N]-
dimethylaluminium-O-trimethylaluminium adduct
;
_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                 112.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.393(3)
_cell_length_b                   22.611(5)
_cell_length_c                   14.830(3)
_cell_measurement_reflns_used    1853
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      4.43
_cell_volume                     3847.6(17)
_computing_cell_refinement       'X-Area (STOE 2003)'
_computing_data_collection       'STOE IPDS-1 software package'
_computing_data_reduction        'X-Area (STOE 2003)'
_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      120(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       '\phi 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  0.2213
_diffrn_reflns_av_sigmaI/netI    0.1148
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39303
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         4.43
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         7107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.1675
_refine_ls_R_factor_gt           0.1203
_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^)+(0.0001P)^2^+10.6701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2236
_reflns_number_gt                4978
_reflns_number_total             7107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811792f.txt
_cod_data_source_block           6a
_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        3847.6(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7004766