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_7715239
_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_sum            'C40 H58 Cl2 Ga2 N4'
_chemical_formula_weight         805.24
_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
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc29fz4w
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-07-31 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                88.348(4)
_cell_angle_beta                 82.154(4)
_cell_angle_gamma                79.180(4)
_cell_formula_units_Z            2
_cell_length_a                   8.8180(9)
_cell_length_b                   14.0432(15)
_cell_length_c                   16.3175(18)
_cell_measurement_reflns_used    9595
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.28
_cell_measurement_theta_min      2.37
_cell_volume                     1966.1(4)
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            132428
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.619
_diffrn_reflns_theta_min         1.938
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       tablet
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         15414
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0305P)^2^+0.7836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13390
_reflns_number_total             15414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00172a2.cif
_cod_data_source_block           ch_631m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715237--7715242.cif.
;
_cod_database_code               7715239
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.868
_shelx_res_checksum              61552