Lewis Acid-Base Adducts of Al(N(C6F5)2)3 and Ga(N(C6F5)2)3 – Structural Features and Adduct Formation Enthalpies
Kögel, Julius F; Sorokin, Denis A.; Scott, Martin; Harms, Klaus; Himmel, Daniel; Krossing, Ingo; Sundermeyer, Jörg; Dalton Transactions  (2022) –; doi:10.1039/D2DT00003B

data_7709611
_publ_section_title
;
 Lewis Acid-Base Adducts of Al(N(C6F5)2)3 and Ga(N(C6F5)2)3 -- Structural
 Features and Adduct Formation Enthalpies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00003B
_journal_year                    2022
_chemical_formula_moiety         '2(C38 H3 Al F30 N4), C7 H8 '
_chemical_formula_sum            'C83 H14 Al2 F60 N8'
_chemical_formula_weight         2316.98
_chemical_name_systematic        'Al(N(C6F5)2)3 x MeCN'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Moisture-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc25jrhz
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-02-06 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                84.728(13)
_cell_angle_beta                 71.409(14)
_cell_angle_gamma                71.218(13)
_cell_formula_units_Z            1
_cell_length_a                   11.5512(14)
_cell_length_b                   13.7744(15)
_cell_length_c                   14.3749(17)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     2052.3(5)
_computing_cell_refinement       'STOE CELL'
_computing_data_collection       'STOE EXPOSE'
_computing_data_reduction        'STOE INTEGRATE'
_computing_molecular_graphics
;
K. Brandenburg, H. Putz:
Diamond - Crystal and Molecular Structure Visualization v3.2i,
Crystal Impact GbR, Bonn, Germany, 2012
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20413
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.9635
_exptl_absorpt_correction_T_min  0.9167
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;

[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       nugget
_exptl_crystal_F_000             1134
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         7521
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                5393
_reflns_number_total             7521
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d2dt00003b2.cif
_cod_data_source_block           den267
_cod_original_cell_volume        2052.3(4)
_cod_database_code               7709611