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_7709608
_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         'C40 H8 F30 Ga N3 O, C7 H8'
_chemical_formula_sum            'C47 H16 F30 Ga N3 O'
_chemical_formula_weight         1278.35
_chemical_name_systematic        'Ga(N(C6F5)2)3 x THF'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc25jrm3
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-06-24 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.734(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1941(7)
_cell_length_b                   12.3834(3)
_cell_length_c                   21.3791(7)
_cell_measurement_reflns_used    17272
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.015
_cell_measurement_theta_min      1.38
_cell_volume                     4440.1(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27479
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.9711
_exptl_absorpt_correction_T_min  0.7957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2512
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene / Hexane'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         9388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                6148
_reflns_number_total             9388
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d2dt00003b2.cif
_cod_data_source_block           jfk410
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709608