Arene Complexes of Al(C6F5)3. Relationship to a Déjà Vu Silylium Ion
Gregory S. Hair; Alan H. Cowley; Richard A. Jones; Brian G. McBurnett; Andreas Voigt; Journal of the American Chemical Society 121 (1999) 4922–4923; doi:10.1021/ja9904336

data_4116395
_publ_section_title
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 Arene Complexes of Al(C6F5)3. Relationship to a D\'ej\`a Vu Silylium Ion
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4922
_journal_page_last               4923
_journal_paper_doi               10.1021/ja9904336
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        selfmade
_chemical_formula_structural     Al(C6F5)3(C7H8)
_chemical_formula_sum            'C25 H8 Al F15'
_chemical_formula_weight         620.29
_chemical_melting_point          393(1)
_chemical_name_common            Tris(pentafluorophenyl)alane
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                92.08(2)
_cell_angle_beta                 102.61(2)
_cell_angle_gamma                101.95(2)
_cell_formula_units_Z            1
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_cell_length_b                   11.612(3)
_cell_length_c                   13.822(4)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.53
_cell_measurement_theta_min      4.63
_cell_volume                     1133.9(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        3.40
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  n/a
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_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  n/a
_exptl_absorpt_correction_T_min  n/a
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    n/a
_exptl_crystal_description       block
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.346
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_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       n/a
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.040
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_obs          0.0347
_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^)+(0.0847P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1230
_refine_ls_wR_factor_obs         0.1076
_reflns_number_observed          4658
_reflns_number_total             5834
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9904336_2.cif
_cod_data_source_block           e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0847P)^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^)+(0.0847P)^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        1133.9(5)
_cod_database_code               4116395