Metal-metal cooperativity boosts Lewis basicity and reduction properties of the bis(gallanediyl) <sup>Cy</sup>L<sub>2</sub>Ga<sub>2</sub>.
Helling, Christoph; Döhler, Lotta; Kysliak, Oleksandr; Görls, Helmar; Liebing, Phil; Wölper, Christoph; Kretschmer, Robert; Schulz, Stephan; Dalton transactions (Cambridge, England : 2003) 53 (2024) 4922–4929; doi:10.1039/d4dt00172a

data_7715238
_publ_section_title
;
 Metal-metal cooperativity boosts Lewis basicity and reduction properties
 of the bis(gallanediyl) <sup>Cy</sup>L<sub>2</sub>Ga<sub>2</sub>.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4922
_journal_page_last               4929
_journal_paper_doi               10.1039/d4dt00172a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '4(C40 H58 Ga2 I2 N4), C6 H14'
_chemical_formula_sum            'C41.5 H61.5 Ga2 I2 N4'
_chemical_formula_weight         1009.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-17 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.776(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3956(2)
_cell_length_b                   19.7798(4)
_cell_length_c                   24.2518(5)
_cell_measurement_reflns_used    23816
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      2.224
_cell_volume                     4504.86(16)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23816
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.224
_exptl_absorpt_coefficient_mu    2.598
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: 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    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2026
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.088
_refine_diff_density_max         2.080
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         10228
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+17.0988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9051
_reflns_number_total             10228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00172a2.cif
_cod_data_source_block           FO7447_6
_cod_depositor_comments
'Adding full bibliography for 7715237--7715242.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C41.50 H61.50 Ga2 I2 N4'
_cod_database_code               7715238
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.778
_shelx_estimated_absorpt_t_max   0.804
_shelx_res_checksum              79