On the σ-complex character of bis(gallyl)/digallane transition metal species.
Kalkuhl, Till L.; Qin, Lei; Zhao, Lili; Frenking, Gernot; Hadlington, Terrance J.; Chemical science 14 (2023) 11088–11095; doi:10.1039/d3sc03772j

data_1569926
_publ_section_title
;
 On the &#x3c3;-complex character of bis(gallyl)/digallane transition
 metal species.
;
_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              11088
_journal_page_last               11095
_journal_paper_doi               10.1039/d3sc03772j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C62 H86 Cl2 Ga2 N2 P2 Pd Si2'
_chemical_formula_sum            'C62 H86 Cl2 Ga2 N2 P2 Pd Si2'
_chemical_formula_weight         1294.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-30 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   20.691(4)
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      1.92
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_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_collection       'STOE X-AREA 1.76'
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_diffrn_ambient_temperature      150(2)
_diffrn_detector                 Pilatus300K
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_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'STOE StadiVari'
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_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.409
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.135
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'STOE X-AREA 1.76'
_exptl_crystal_colour            'pale yellow'
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_exptl_crystal_description       block
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_platon_squeeze_details
;
The unit cell contains 8 pentane molecules (i.e. 2 per asymmetric unit) which have been treated
as a diffuse contribution to the overall scattering without specific atom
positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         7330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0552P)^2^+2.0995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0940
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_reflns_number_gt                6064
_reflns_number_total             7330
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc03772j2.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
'Adding full bibliography for 1569923--1569928.cif.'
_cod_original_cell_volume        7457(3)
_cod_database_code               1569926
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              58199
_shelx_hkl_checksum              35520