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_7720031
_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         'C46  H102  Ni5 P4, C5 H12'
_chemical_formula_sum            'C51 H114 Ni5 P4'
_chemical_formula_weight         1144.85
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_date             2022-04-12T10:36:06-00:00
_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                91.850(3)
_cell_angle_beta                 101.576(2)
_cell_angle_gamma                103.972(3)
_cell_formula_units_Z            2
_cell_length_a                   12.6719(8)
_cell_length_b                   13.4829(9)
_cell_length_c                   18.3772(10)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      2.23
_cell_measurement_wavelength     0.71073
_cell_volume                     2974.2(3)
_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    'SHELXS-97 (Sheldrick 2008)'
_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  0.0849
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            103131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.525
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_T_max  0.9032
_exptl_absorpt_correction_T_min  0.8152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.309
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     628
_refine_ls_number_reflns         10454
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.308
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+16.9641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1274
_reflns_Friedel_coverage         0
_reflns_number_gt                9250
_reflns_number_total             10454
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02642c2.cif
_cod_data_source_block           ks2
_cod_depositor_comments
'Adding full bibliography for 7720030--7720032.cif.'
_cod_database_code               7720031
_shelx_estimated_absorpt_t_min   0.707
_shelx_estimated_absorpt_t_max   0.935