Oxidative Addition, Reduction and Reductive Coupling: The Versatile Reactivity of Subvalent Gallium Cations.
Schorpp, Marcel; Tamim, Razan; Krossing, Ingo; Dalton Transactions  (2021) –; doi:10.1039/D1DT02682H

data_7708284
_publ_section_title
;
 Oxidative Addition, Reduction and Reductive Coupling: The Versatile
 Reactivity of Subvalent Gallium Cations.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02682H
_journal_year                    2021
_chemical_formula_moiety         '2(C16 Al F36 O4), C54 H46 Ga P3 [+ solvent]'
_chemical_formula_sum            'C86 H46 Al2 F72 Ga O8 P3'
_chemical_formula_weight         2791.81
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary
;
PROBLEM: Atom F2_1            has ADP max/min Ratio .....        3.6 prolat
RESPONSE: This is due to disorder in one of the spectating counter ions
;
_audit_creation_method
;
FinalCif V86 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2021-09-03 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.8991(7)
_cell_length_b                   15.6251(2)
_cell_length_c                   28.3883(5)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.781
_cell_measurement_theta_min      2.4365
_cell_volume                     21581.7(6)
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_collection
'Bruker BIS 2015.5.1.2/11-Jun-2015 P2 && APEX2_2014.11-0'
_computing_data_reduction        'SAINT V8.37A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'ShelXle (Hu\"bschle 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            126483
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.819
_diffrn_reflns_theta_min         0.837
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
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    1.718
_exptl_crystal_description       block
_exptl_crystal_F_000             11008
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2018
_refine_ls_number_reflns         28039
_refine_ls_number_restraints     22486
_refine_ls_restrained_S_all      1.266
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+36.0287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19473
_reflns_number_total             28039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02682h2.cif
_cod_data_source_block           C2c_a_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7708284
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.883
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              54373
_shelx_fab_checksum              11757