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_7132432
_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         'C78 H72 Al2 F20 N7, B C24 F20, 3(C7 H8)'
_chemical_formula_sum            'C123 H96 Al2 B F40 N7'
_chemical_formula_weight         2496.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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                 132.7770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   58.9625(13)
_cell_length_b                   12.3783(3)
_cell_length_c                   42.5423(17)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      67.57
_cell_measurement_theta_min      4.09
_cell_volume                     22790.6(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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      200.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.1017
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            246088
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.683
_diffrn_reflns_theta_min         2.042
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1223 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.8806.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       block
_exptl_crystal_F_000             10192
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1700
_refine_ls_number_reflns         20922
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0655P)^2^+4.1426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15788
_reflns_number_total             20922
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05440c2.cif
_cod_data_source_block           jusy1
_cod_depositor_comments
'Adding full bibliography for 7132428--7132432.cif.'
_cod_database_code               7132432
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.882
_shelx_estimated_absorpt_t_min   0.783
_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. Restrained distances
 C04D-C04M \\sim C2-C1
 with sigma of 0.02
 C04D-C04G \\sim C2-C3
 with sigma of 0.02
 C04D-C04T \\sim C2-C04U
 with sigma of 0.02
 C04M-C04P \\sim C1-C4
 with sigma of 0.02
 C04P-C04Q \\sim C4-C6
 with sigma of 0.02
 C04Q-C04O \\sim C6-C5
 with sigma of 0.02
 C04O-C04G \\sim C5-C3
 with sigma of 0.02
 C04D-C04P \\sim C2-C4
 with sigma of 0.04
 C04D-C04O \\sim C2-C5
 with sigma of 0.04
 C04M-C04Q \\sim C1-C6
 with sigma of 0.04
 C04M-C04G \\sim C1-C3
 with sigma of 0.04
 C04M-C04T \\sim C1-C04U
 with sigma of 0.04
 C04P-C04O \\sim C4-C5
 with sigma of 0.04
 C04Q-C04G \\sim C6-C3
 with sigma of 0.04
 C04G-C04T \\sim C3-C04U
 with sigma of 0.04
 C049-C04F \\sim C0-C8
 with sigma of 0.02
 C049-C04I \\sim C0-C9
 with sigma of 0.02
 C04A-C04E \\sim C7-C12
 with sigma of 0.02
 C04A-C04F \\sim C7-C8
 with sigma of 0.02
 C04E-C04H \\sim C12-C11
 with sigma of 0.02
 C04F-C04R \\sim C8-C10
 with sigma of 0.02
 C04H-C04I \\sim C11-C9
 with sigma of 0.02
 C049-C04A \\sim C0-C7
 with sigma of 0.04
 C049-C04H \\sim C0-C11
 with sigma of 0.04
 C049-C04R \\sim C0-C10
 with sigma of 0.04
 C04A-C04H \\sim C7-C11
 with sigma of 0.04
 C04A-C04R \\sim C7-C10
 with sigma of 0.04
 C04E-C04F \\sim C12-C8
 with sigma of 0.04
 C04E-C04I \\sim C12-C9
 with sigma of 0.04
 C04F-C04I \\sim C8-C9
 with sigma of 0.04
 C04B-C04K \\sim C14-C15
 with sigma of 0.02
 C04B-C04L \\sim C14-C16
 with sigma of 0.02
 C04B-C04S \\sim C14-C13
 with sigma of 0.02
 C04C-C04J \\sim C18-C19
 with sigma of 0.02
 C04C-C04L \\sim C18-C16
 with sigma of 0.02
 C04J-C04N \\sim C19-C17
 with sigma of 0.02
 C04K-C04N \\sim C15-C17
 with sigma of 0.02
 C04B-C04C \\sim C14-C18
 with sigma of 0.04
 C04B-C04N \\sim C14-C17
 with sigma of 0.04
 C04C-C04N \\sim C18-C17
 with sigma of 0.04
 C04J-C04K \\sim C19-C15
 with sigma of 0.04
 C04J-C04L \\sim C19-C16
 with sigma of 0.04
 C04K-C04L \\sim C15-C16
 with sigma of 0.04
 C04K-C04S \\sim C15-C13
 with sigma of 0.04
 C04L-C04S \\sim C16-C13
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C04T \\sim C04D \\sim C04G \\sim C04O \\sim C04Q \\sim C04P \\sim C04M: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C04U \\sim C2 \\sim C1 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C04T \\sim C04D \\sim C04M \\sim C04G \\sim C04P \\sim C04O \\sim C04Q: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C10 \\sim C7 \\sim C12 \\sim C8 \\sim C11 \\sim C0 \\sim C9: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C04R \\sim C049 \\sim C04F \\sim C04I \\sim C04A \\sim C04H \\sim C04E: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C04S \\sim C04B \\sim C04K \\sim C04L \\sim C04N \\sim C04C \\sim C04J: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C2)=Sof(C1)=Sof(H1A)=Sof(C4)=Sof(H4A)=Sof(C6)=Sof(H6A)=Sof(C5)=Sof(H5A)=
 Sof(C3)=Sof(H3A)=Sof(C04U)=Sof(H16)=Sof(HL)=Sof(HM)=1-FVAR(1)
 Sof(C04D)=Sof(C04M)=Sof(H10)=Sof(C04P)=Sof(H11)=Sof(C04Q)=Sof(H12)=Sof(C04O)=
 Sof(H13)=Sof(C04G)=Sof(H14)=Sof(C04T)=Sof(H15)=Sof(HJ)=Sof(HK)=FVAR(1)
 Sof(C7)=Sof(H7A)=Sof(C12)=Sof(H12A)=Sof(C11)=Sof(H11A)=Sof(C9)=Sof(H9A)=
 Sof(C0)=Sof(H0)=Sof(C8)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=1-FVAR(2)
 Sof(C049)=Sof(H049)=Sof(C04F)=Sof(C04A)=Sof(H04Y)=Sof(C04E)=Sof(H04Z)=
 Sof(C04H)=Sof(H04)=Sof(C04I)=Sof(H2)=Sof(C04R)=Sof(H3)=Sof(HF)=Sof(HG)=FVAR(2)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(C15)=Sof(H15A)=Sof(C17)=
 Sof(H17)=Sof(C19)=Sof(H19)=Sof(C18)=Sof(H18)=Sof(C16)=Sof(H16A)=1-FVAR(3)
 Sof(C04B)=Sof(C04K)=Sof(H4)=Sof(C04N)=Sof(H5)=Sof(C04J)=Sof(H6)=Sof(C04C)=
 Sof(H7)=Sof(C04L)=Sof(H8)=Sof(C04S)=Sof(H9)=Sof(HH)=Sof(HI)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C02F(H02F), C02G(H02G), C02N(H02N), C02R(H02R), C02Y(H02Y), C033(H033),
 C03A(H03A), C03H(H03H)
5.b Aromatic/amide H refined with riding coordinates:
 C01T(H01T), C01V(H01V), C023(H023), C02A(H02A), C02V(H02V), C02W(H02W),
 C02X(H02X), C032(H032), C03B(H03B), C03F(H03F), C03J(H03K), C03K(H03L),
 C03M(H03P), C03N(H03Q), C03O(H03R), C03Q(H03V), C049(H049), C04A(H04Y),
 C04E(H04Z), C04H(H04), C04I(H2), C04K(H4), C04N(H5), C04J(H6), C04C(H7),
 C04L(H8), C04M(H10), C04P(H11), C04Q(H12), C04O(H13), C04G(H14), C1(H1A),
 C4(H4A), C6(H6A), C5(H5A), C3(H3A), C7(H7A), C12(H12A), C11(H11A), C9(H9A),
 C0(H0), C15(H15A), C17(H17), C19(H19), C18(H18), C16(H16A)
5.c Fitted hexagon refined as free rotating group:
 C049(C04F,C04A,C04E,C04H,C04I), C04B(C04K,C04N,C04J,C04C,C04L), C04D(C04M,
 C04P,C04Q,C04O,C04G), C2(C1,C4,C6,C5,C3), C7(C12,C11,C9,C0,C8), C14(C15,C17,
 C19,C18,C16)
5.d Idealised Me refined as rotating group:
 C03E(H03C,H03D,H03E), C03I(H03G,H03I,H03J), C03L(H03M,H03N,H03O), C03P(H03S,
 H03T,H03U), C03S(H03W,H03X,H03Y), C03T(H03Z,H,HA), C03W(H03,HB,HC), C03Y(H1,HD,
 HE), C040(H04A,H04B,H04C), C042(H04D,H04E,H04F), C043(H04G,H04H,H04I),
 C044(H04J,H04K,H04L), C045(H04M,H04N,H04O), C046(H04P,H04Q,H04R), C047(H04S,
 H04T,H04U), C048(H04V,H04W,H04X), C04R(H3,HF,HG), C04S(H9,HH,HI), C04T(H15,HJ,
 HK), C04U(H16,HL,HM), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C)
;
_shelx_res_checksum              42890
_shelx_hkl_checksum              89113
_olex2_submission_special_instructions 'No special instructions were received'