Mechanistic insight into cooperative catalysis with pentanuclear nickel clusters: catalytic alkene dimerization and silyl-silylene and silylyne clusters.
Liu, Junyang; Sum, Kethya; Johnson, Samuel A.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3882–3895; doi:10.1039/d5dt02642c

data_7720030
_publ_section_title
;
 Mechanistic insight into cooperative catalysis with pentanuclear nickel
 clusters: catalytic alkene dimerization and silyl-silylene and silylyne
 clusters.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3882
_journal_page_last               3895
_journal_paper_doi               10.1039/d5dt02642c
_journal_volume                  55
_journal_year                    2026
_chemical_compound_source        synthesized
_chemical_formula_moiety         '2(C60 H110 Ni5 P4 Si2), 2(C3.50 H4)'
_chemical_formula_sum            'C127 H228 Ni10 P8 Si4'
_chemical_formula_weight         2702.3
_chemical_properties_physical    Air-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-10-13T13:58:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-07-18 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                86.749(7)
_cell_angle_beta                 73.097(7)
_cell_angle_gamma                69.214(7)
_cell_formula_units_Z            1
_cell_length_a                   12.835(3)
_cell_length_b                   14.971(3)
_cell_length_c                   19.994(4)
_cell_measurement_reflns_used    9564
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      2.89
_cell_measurement_wavelength     0.71073
_cell_volume                     3432.0(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            193944
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.642
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.51
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1446
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     738
_refine_ls_number_reflns         15780
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+7.1517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0
_reflns_number_gt                11922
_reflns_number_total             15780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02642c2.cif
_cod_data_source_block           mo_ks4_01m
_cod_depositor_comments
'Adding full bibliography for 7720030--7720032.cif.'
_cod_original_cell_volume        3432.0(12)
_cod_database_code               7720030
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.805