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_1547770
_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 Al F31 N3, 3(C7 H8), Cs'
_chemical_formula_sum            'C57 H24 Al Cs F31 N3'
_chemical_formula_weight         1499.68
_chemical_name_common
' Cesiumtris(decafluordiphenylamide)fluoroaluminate'
_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_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                90.00
_cell_angle_beta                 92.421(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0294(5)
_cell_length_b                   26.0373(7)
_cell_length_c                   16.8481(6)
_cell_measurement_reflns_used    45290
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.2
_cell_volume                     5710.6(3)
_computing_cell_refinement       'STOE CELL'
_computing_data_collection       'STOE EXPOSE'
_computing_data_reduction        'STOE INTEGRATE'
_computing_molecular_graphics
;
K. Brandenburg, H. Putz: 
Diamond - Crystal and Molecular Structure Visualization v3.2i, 
Crystal Impact GbR, Bonn, Germany, 2012
;
_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 0.999
_diffrn_measured_fraction_theta_max 0.983
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44417
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.8482
_exptl_absorpt_correction_T_min  0.6968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2936
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.245
_refine_diff_density_min         -2.580
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         11041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+6.7257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1779
_reflns_number_gt                7773
_reflns_number_total             11041
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7sc03988c2.cif
_cod_data_source_block           den216
_cod_depositor_comments
'Adding full bibliography for 1547767--1547771.cif.'
_cod_database_code               1547770