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_1569925
_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 Si2, 0.5(C4 H10 O)'
_chemical_formula_sum            'C64 H91 Cl2 Ga2 N2 O0.5 P2 Si2'
_chemical_formula_weight         1224.84
_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
_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
_cell_angle_beta                 111.90(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.090(5)
_cell_length_b                   27.340(6)
_cell_length_c                   22.520(5)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      1.92
_cell_volume                     13191(6)
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_collection       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       '\w scans'
_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  0.0927
_diffrn_reflns_av_unetI/netI     0.1513
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            85103
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.281
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'STOE X-AREA 1.76'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       rod
_exptl_crystal_F_000             5176
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.310
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1351
_refine_ls_number_reflns         25618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0505P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12331
_reflns_number_total             25618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc03772j2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;
Adding full bibliography for 1569923--1569928.cif.

2025-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C128 H182 Cl4 Ga4 N4 O P4 Si4'
_cod_original_formula_weight         2449.69
_cod_original_formula_moiety         '2(C62 H86 Cl2 Ga2 N2 P2 Si2), 0.5(C4 H10 O)'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        13191(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1569925
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              63799
_shelx_hkl_checksum              25244