An Al12R8− cluster as an intermediate on the way from aluminium(I) compounds to aluminium metal†
Purath, Andreas; Köppe, Ralf; Schnöckel, Hansgeorg; Chemical Communications  (1999) 1933–; doi:10.1039/a904247d

data_7110608
_publ_contact_author
;
      Hansgeorg Schn\"ockel
      Institut f\"ur Anorganische Chemie
      Universit\"at Karlsruhe (TH)
      Engesserstr. Geb. 30.45
      D-76128 Karlsruhe
      Germany
;
_publ_section_title
;
 An Al12R8&#x2212; cluster as an intermediate on the way from aluminium(I)
 compounds to aluminium metal&#x2020;
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              1933
_journal_paper_doi               10.1039/a904247d
_journal_year                    1999
_chemical_formula_sum            'C60 H152 Al12 Li N8 O3 Si16'
_chemical_formula_weight         1836.2
_chemical_name_systematic
;
Lithium-octa(bis-trimethylsilyl)-dodecalanat
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-CIF-file updated by CIF6'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.134(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.893(2)
_cell_length_b                   13.0123(10)
_cell_length_c                   21.455(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    213(2)
_cell_volume                     5774.2(9)
_computing_cell_refinement       'STOE IPDS Ver. 2.88'
_computing_data_collection       'STOE IPDS Ver. 2.88'
_computing_data_reduction        'STOE IPDS Ver. 2.88'
_computing_molecular_graphics    'SCHAKAL (Keller 1992)'
_computing_publication_material  'SHELXL (Sheldrick 1993)'
_computing_structure_refinement  'SHELXL (Sheldrick 1993)'
_computing_structure_solution    'SHELXS (Sheldrick 1994)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'STOE IPDS DIFFRAKTOMETER'
_diffrn_measurement_method       Psi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31005
_diffrn_reflns_theta_max         25.80
_diffrn_reflns_theta_min         2.02
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.9261
_exptl_absorpt_correction_T_min  0.8301
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_description       plate
_exptl_crystal_F_000             1994
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.9
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .755
_refine_diff_density_min         -.699
_refine_diff_density_rms         .076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.962
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment    'riding model, fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         10283
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.966
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_obs          0.0547
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1009P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1639
_refine_ls_wR_factor_obs         0.1432
_reflns_number_observed          6348
_reflns_number_total             10283
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904247Dsup1.cif
_cod_data_source_block           ap12
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1009P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.1009P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5774.5(9)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C60 H152 Al12 Li1 N8 O3 Si16'
_cod_database_code               7110608