Structure and reactivity studies of the aluminum analogue of Piers' borane [HAl(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>]<sub>3</sub>.
Tan, Jingjie; Hu, Chaopeng; Yang, Xin; Ju, Shaoying; Cao, Levy L.; Wu, Yile; Liu, Liu Leo; Stephan, Douglas W.; Chemical communications (Cambridge, England) 59 (2023) 282–285; doi:10.1039/d2cc06075b

data_7131063
_publ_section_title
;
 Structure and reactivity studies of the aluminum analogue of Piers'
 borane [HAl(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>]<sub>3</sub>.
;
_journal_issue                   3
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              282
_journal_page_last               285
_journal_paper_doi               10.1039/d2cc06075b
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C32 H18 Al2 F20 O2'
_chemical_formula_sum            'C32 H18 Al2 F20 O2'
_chemical_formula_weight         868.42
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-07
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-06-07 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                84.238(2)
_cell_angle_beta                 76.575(2)
_cell_angle_gamma                72.095(2)
_cell_formula_units_Z            6
_cell_length_a                   12.0639(4)
_cell_length_b                   18.5498(6)
_cell_length_c                   24.2232(8)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      3.18
_cell_volume                     5014.8(3)
_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 0.998
_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  0.0684
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            95193
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.232
_diffrn_reflns_theta_min         3.082
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.141
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1531
_refine_ls_number_reflns         18346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0947
_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^)+(0.1428P)^2^+22.9311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2713
_refine_ls_wR_factor_ref         0.2822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14697
_reflns_number_total             18346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06075b2.cif
_cod_data_source_block           ju
_cod_depositor_comments
'Adding full bibliography for 7131059--7131063.cif.'
_cod_database_code               7131063
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C7(H7A,H7B,H7C), C72(H72A,H72B,H72C), C67(H67A,H67B,
 H67C), C3(H3A,H3B,H3C), C39(H39A,H39B,H39C), C66(H66A,H66B,H66C), C36(H36A,
 H36B,H36C), C8(H8A,H8B,H8C), C2(H2A,H2B,H2C), C71(H71A,H71B,H71C), C40(H40A,
 H40B,H40C), C70(H70A,H70B,H70C), C35(H35A,H35B,H35C), C6(H6A,H6B,H6C), C4(H4A,
 H4B,H4C), C68(H68A,H68B,H68C), C34(H34A,H34B,H34C)
;
_shelx_res_checksum              91979
_shelx_hkl_checksum              26541
_olex2_submission_special_instructions 'No special instructions were received'