C-F bond activation by pentamethylcyclopentadienyl-aluminium(i): a combined experimental/computational exercise.
Kysliak, Oleksandr; Görls, Helmar; Kretschmer, Robert; Chemical communications (Cambridge, England) 56 (2020) 7865–7868; doi:10.1039/d0cc00003e

data_7125890
_publ_section_title
;
 C-F bond activation by pentamethylcyclopentadienyl-aluminium(i): a
 combined experimental/computational exercise.
;
_journal_issue                   57
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7865
_journal_page_last               7868
_journal_paper_doi               10.1039/d0cc00003e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C32 H34 Al2 F8'
_chemical_formula_sum            'C32 H34 Al2 F8'
_chemical_formula_weight         624.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-12-12 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.315(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1825(4)
_cell_length_b                   10.7930(5)
_cell_length_c                   14.8825(7)
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_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.479
_cell_measurement_theta_min      2.774
_cell_volume                     1455.51(12)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16706
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
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_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.102
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_refine_diff_density_max         0.342
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0344P)^2^+1.8975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1332
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2837
_reflns_number_total             3318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00003e2.cif
_cod_data_source_block           FO6981_4e
_cod_depositor_comments
'Adding full bibliography for 7125888--7125892.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7125890
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.982
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_shelx_res_checksum              94844