How long are Ga⇆Ga double bonds and Ga-Ga single bonds in dicationic gallium dimers?
Barthélemy, Antoine; Scherer, Harald; Weller, Hanna; Krossing, Ingo; Chemical communications (Cambridge, England) 59 (2023) 1353–1356; doi:10.1039/d2cc06377h

data_7131134
_publ_section_title
;
 How long are Ga&#x21c6;Ga double bonds and Ga-Ga single bonds in
 dicationic gallium dimers?
;
_journal_issue                   10
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1353
_journal_page_last               1356
_journal_paper_doi               10.1039/d2cc06377h
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety
'4(C16 Al F36 O4), 2(C46 H58 Ga2 N4), 3(C6 H4 F2)'
_chemical_formula_sum            'C174 H128 Al4 F150 Ga4 N8 O16'
_chemical_formula_weight         5823.65
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_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 V110 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2022-11-16 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                88.15(2)
_cell_angle_beta                 87.32(3)
_cell_angle_gamma                88.370(13)
_cell_formula_units_Z            2
_cell_length_a                   18.321(8)
_cell_length_b                   19.089(9)
_cell_length_c                   30.659(14)
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.947
_cell_measurement_theta_min      2.3535
_cell_volume                     10701(8)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.15 Patch 4/2021-03-15 && APEX4 2021.10-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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 0.998
_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  0.0355
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            347634
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.586
_diffrn_reflns_theta_min         1.275
_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    0.706
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6753
_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            yellow
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_description       block
_exptl_crystal_F_000             5764
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ortho-difluorobenzene/pentane'
_exptl_crystal_size_max          0.491
_exptl_crystal_size_mid          0.386
_exptl_crystal_size_min          0.216
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4964
_refine_ls_number_reflns         71603
_refine_ls_number_restraints     124253
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0735P)^2^+10.5301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                53961
_reflns_number_total             71603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06377h2.cif
_cod_data_source_block           P-1_a
_cod_depositor_comments
'Adding full bibliography for 7131134--7131136.cif.'
_cod_original_cell_volume        10701(9)
_cod_database_code               7131134
_shelx_shelxl_version_number     2019/1
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              3889
_shelx_hkl_checksum              94152