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_7715241
_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_absolute_configuration ad
_chemical_formula_sum            'C40 H58 Cl4 Ga2 N4'
_chemical_formula_weight         876.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc29fzb2
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2640(19)
_cell_length_b                   18.797(3)
_cell_length_c                   22.810(4)
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.80
_cell_measurement_theta_min      2.18
_cell_volume                     4400.8(13)
_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 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0719
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            164660
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.336
_diffrn_reflns_theta_min         2.167
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 6029 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         16960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0296P)^2^+0.3313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0680
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                14708
_reflns_number_total             16960
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00172a2.cif
_cod_data_source_block           ch_631am
_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_original_cell_volume        4400.9(14)
_cod_database_code               7715241
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.888
_shelx_res_checksum              67241