The Lewis superacidic aluminium cation: [(NHC)Al(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>]<sup/>.
Ju, Shaoying; Zhang, Chi; Tang, Beili; Liu, Liu Leo; Stephan, Douglas W.; Wu, Yile; Chemical communications (Cambridge, England) 60 (2024) 698–701; doi:10.1039/d3cc05440c

data_7132429
_publ_section_title
;
 The Lewis superacidic aluminium cation:
 [(NHC)Al(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>]<sup/>.
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              698
_journal_page_last               701
_journal_paper_doi               10.1039/d3cc05440c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C39 H36 Al F11 N2'
_chemical_formula_sum            'C39 H36 Al F11 N2'
_chemical_formula_weight         768.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-09
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-12 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4808(11)
_cell_length_b                   12.6637(9)
_cell_length_c                   20.2440(14)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    260.00
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      3.49
_cell_volume                     3712.4(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      260.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45397
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.071
_diffrn_reflns_theta_min         3.490
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 2008 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.40(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6772
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+1.7030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                5469
_reflns_number_total             6772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05440c2.cif
_cod_data_source_block           iaf
_cod_depositor_comments
'Adding full bibliography for 7132428--7132432.cif.'
_cod_database_code               7132429
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00W(H00W), C010(H010), C014(H014), C01A(H01J)
2.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00N(H00N), C00U(H00U), C00Y(H00Y), C011(H011), C019(H019),
 C01B(H01K), C01D(H01O)
2.c Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C015(H01D,H01E,H01F), C016(H01G,H01H,H01I), C01C(H01L,
 H01M,H01N), C01E(H01P,H01Q,H01R), C01F(H01S,H01T,H01U), C01G(H01V,H01W,H01X),
 C01H(H01Y,H,HA)
;
_shelx_res_checksum              16915
_shelx_hkl_checksum              69816
_olex2_submission_special_instructions 'No special instructions were received'