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_1547769
_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         'C36 F30 Ga1 N3'
_chemical_formula_sum            'C36 F30 Ga N3'
_chemical_formula_weight         1114.11
_chemical_name_common            Galliumtris(decafluordiphenylamide)
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                90.00
_cell_angle_beta                 108.292(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9908(7)
_cell_length_b                   20.611(3)
_cell_length_c                   22.8236(19)
_cell_measurement_reflns_used    7708
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      1.88
_cell_volume                     3569.1(7)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_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    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.1328
_diffrn_reflns_av_sigmaI/netI    0.2544
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19281
_diffrn_reflns_theta_full        26.88
_diffrn_reflns_theta_max         26.88
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.9624
_exptl_absorpt_correction_T_min  0.7604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2152
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.991
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.712
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         7542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.712
_refine_ls_R_factor_all          0.1886
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                2470
_reflns_number_total             7542
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7sc03988c2.cif
_cod_data_source_block           msg4
_cod_depositor_comments
'Adding full bibliography for 1547767--1547771.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1547769