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_7132431
_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
'C45 H41 Al F11 N2, B C24 F20, 0.75(C7 H8), 0.2(C6 H6)'
_chemical_formula_sum            'C75.45 H48.2 Al B F31 N2'
_chemical_formula_weight         1609.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 94.208(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2366(7)
_cell_length_b                   12.6216(4)
_cell_length_c                   30.5952(12)
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      68.27
_cell_measurement_theta_min      2.43
_cell_volume                     7023.3(4)
_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      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1309
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            159556
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         2.429
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0953 before and 0.0836 after correction.
The Ratio of minimum to maximum transmission is 0.8687.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       block
_exptl_crystal_F_000             3248
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         12386
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1012P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1556
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9126
_reflns_number_total             12386
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05440c2.cif
_cod_data_source_block           ju2
_cod_depositor_comments
'Adding full bibliography for 7132428--7132432.cif.'
_cod_original_formula_sum        'C75.45 H48.20 Al B F31 N2'
_cod_database_code               7132431
_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. Uiso/Uaniso restraints and constraints
C8 \\sim C9 \\sim C14 \\sim C10 \\sim C13 \\sim C12 \\sim C11: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(C1) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
3. Others
 Fixed Sof: C7(0.5) C3(0.5) H3(0.5) C6(0.5) H6(0.5) C5(0.5) H5(0.5) C1(0.5)
 H1A(0.5) C2(0.5) H2A(0.5) C8(0.25) H8(0.25) C9(0.25) H9(0.25) C10(0.25)
 C12(0.25) H12(0.25) C13(0.25) H13(0.25) C14(0.25) H14(0.25) C11(0.25)
 H11A(0.25) H11B(0.25) H11C(0.25) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C16(0.2)
 H16(0.2) C21(0.2) H21(0.2) C20(0.2) H20(0.2) C19(0.2) H19(0.2) C18(0.2)
 H18(0.2) C17(0.2) H17(0.2)
4.a Ternary CH refined with riding coordinates:
 C01W(H01W), C01Z(H01Z), C029(H029), C02F(H02J)
4.b Aromatic/amide H refined with riding coordinates:
 C01D(H01D), C01F(H01F), C022(H022), C024(H024), C026(H026), C02J(H02N),
 C02L(H02O), C02N(H02P), C02O(H02Q), C02Q(H02U), C02T(H02Z), C02U(H02),
 C02W(H2), C3(H3), C6(H6), C5(H5), C1(H1A), C2(H2A), C8(H8), C9(H9), C12(H12),
 C13(H13), C14(H14), C16(H16), C21(H21), C20(H20), C19(H19), C18(H18), C17(H17)
4.c Fitted hexagon refined as free rotating group:
 C7(C3,C6,C5,C1,C2), C8(C9,C10,C12,C13,C14), C16(C21,C20,C19,C18,C17)
4.d Idealised Me refined as rotating group:
 C02B(H02A,H02B,H02C), C02C(H02D,H02E,H02F), C02E(H02G,H02H,H02I), C02I(H02K,
 H02L,H02M), C02P(H02R,H02S,H02T), C02R(H02V,H02W,H02X), C02S(H02Y,H,HA),
 C02V(H1,HB,HC), C11(H11A,H11B,H11C), C4(H4A,H4B,H4C)
;
_shelx_res_checksum              27369
_shelx_hkl_checksum              4405
_olex2_submission_special_instructions 'No special instructions were received'