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_7708280
_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         'C36 H30 Cl2 P6, 2(Cl7 Ga2)'
_chemical_formula_sum            'C36 H30 Cl16 Ga4 P6'
_chemical_formula_weight         1494.50
_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     direct
_audit_creation_method
;
FinalCif V87 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                87.86(2)
_cell_angle_beta                 71.470(12)
_cell_angle_gamma                88.42(2)
_cell_formula_units_Z            2
_cell_length_a                   12.113(4)
_cell_length_b                   15.422(8)
_cell_length_c                   15.880(6)
_cell_measurement_reflns_used    5049
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9065
_cell_measurement_theta_min      2.554
_cell_volume                     2810(2)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_data_reduction        'SAINT V8.38A'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.988
_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  0.0554
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_number            13243
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         1.322
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.857
_exptl_absorpt_correction_T_max  0.862086
_exptl_absorpt_correction_T_min  0.755175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.254
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         13243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+44.3063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1618
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11291
_reflns_number_total             13243
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  -0.00062
_twin_individual_twin_matrix_12  0.00015
_twin_individual_twin_matrix_13  -1.00004
_twin_individual_twin_matrix_21  0.99999
_twin_individual_twin_matrix_22  -0.0574
_twin_individual_twin_matrix_23  -0.05022
_twin_individual_twin_matrix_31  0.0002
_twin_individual_twin_matrix_32  -0.99995
_twin_individual_twin_matrix_33  -0.00023
_cod_data_source_file            d1dt02682h2.cif
_cod_data_source_block           IKmjs411_0m_4_a
_cod_database_code               7708280
_shelx_shelxl_version_number     2018/3
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              96412