The Lewis superacid Al[N(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>]<sub>3</sub> and its higher homolog Ga[N(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>]<sub>3</sub> - structural features, theoretical investigation and reactions of a metal amide with higher fluoride ion affinity than SbF<sub>5</sub>.
Kögel, J F; Sorokin, D. A.; Khvorost, A.; Scott, M.; Harms, K.; Himmel, D.; Krossing, I.; Sundermeyer, J.; Chemical science 9 (2018) 245–253; doi:10.1039/c7sc03988c

data_1547768
_publ_section_title
;
 The Lewis superacid
 Al[N(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>]<sub>3</sub> and its higher
 homolog Ga[N(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>]<sub>3</sub> -
 structural features, theoretical investigation and reactions of a metal
 amide with higher fluoride ion affinity than SbF<sub>5</sub>.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              245
_journal_page_last               253
_journal_paper_doi               10.1039/c7sc03988c
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C72 Al2 F62 Li N6, C19 H15, 2(C7 H8)'
_chemical_formula_sum            'C105 H31 Al2 F62 Li N6'
_chemical_formula_weight         2615.26
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-97
_audit_update_record
;
2017-06-19 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                84.427(13)
_cell_angle_beta                 73.249(12)
_cell_angle_gamma                67.033(12)
_cell_formula_units_Z            2
_cell_length_a                   14.4989(14)
_cell_length_b                   18.051(2)
_cell_length_c                   21.909(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      50.6
_cell_measurement_theta_min      2
_cell_volume                     5054.7(10)
_computing_cell_refinement       'STOE CELL'
_computing_data_collection       'STOE EXPOSE'
_computing_data_reduction        'STOE INTEGRATE'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'rotation method'
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45908
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.9551
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2580
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.793
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1458
_refine_ls_number_reflns         16752
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0788P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                7207
_reflns_number_total             16752
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7sc03988c2.cif
_cod_data_source_block           den210
_cod_depositor_comments
'Adding full bibliography for 1547767--1547771.cif.'
_cod_original_cell_volume        5054.8(9)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               1547768