An unsolvated lithium trihydroaluminate and the correponding trialkynylaluminates supported by an anionic triazacyclononane ligand
Cui, Chunming; Schmidt, Joseph A. R.; Arnold, John; Journal of the Chemical Society, Dalton Transactions  (2002) 2992–; doi:10.1039/b202238a

data_7011617
_publ_section_title
;
 An unsolvated lithium trihydroaluminate and the correponding
 trialkynylaluminates supported by an anionic triazacyclononane ligand
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2992
_journal_paper_doi               10.1039/b202238a
_journal_year                    2002
_chemical_formula_moiety         'C36 H41 Al Li N3 '
_chemical_formula_sum            'C36 H41 Al Li N3'
_chemical_formula_weight         549.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Tue Oct 23 11:18:38 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 99.666(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3268(4)
_cell_length_b                   18.0244(9)
_cell_length_c                   22.140(1)
_cell_measurement_reflns_used    5672
_cell_measurement_temperature    130.2
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      3.0
_cell_volume                     3275.7(3)
_computing_cell_refinement       'Bruker SAINT v5.04'
_computing_data_collection       'Bruker SMART v5.052d'
_computing_data_reduction        'Bruker SAINT v5.04'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      130.2
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14627
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176.00
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.410
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0534
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                3478
_reflns_number_total             5617
_reflns_threshold_expression     I>3.00sigma
_cod_data_source_file            b202238a.txt
_cod_data_source_block           (iPr2-tacn)LiAl(CCPh)3_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 82 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3275.7(2)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C36 H41 Al Li N3 '
_cod_database_code               7011617