Breaking bonds and breaking rules: inert-bond activation by [(<sup>i</sup>Pr<sub>3</sub>P)Ni]<sub>5</sub>H<sub>4</sub> and catalytic stereospecific norbornene dimerization.
Liu, Junyang; Shoshani, Manar M.; Sum, Kethya; Johnson, Samuel A.; Chemical communications (Cambridge, England) 59 (2023) 3542–3545; doi:10.1039/d2cc06681e

data_7131204
_publ_section_title
;
 Breaking bonds and breaking rules: inert-bond activation by
 [(<sup>i</sup>Pr<sub>3</sub>P)Ni]<sub>5</sub>H<sub>4</sub> and catalytic
 stereospecific norbornene dimerization.
;
_journal_issue                   24
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3542
_journal_page_last               3545
_journal_paper_doi               10.1039/d2cc06681e
_journal_volume                  59
_journal_year                    2023
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C45  H109  Ni5  P5'
_chemical_formula_sum            'C45 H109 Ni5 P5'
_chemical_formula_weight         1098.72
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   iterative
_audit_creation_date             2022-05-20T10:45:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-11-29 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                93.155(4)
_cell_angle_beta                 90.716(4)
_cell_angle_gamma                119.397(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4459(13)
_cell_length_b                   12.5600(14)
_cell_length_c                   20.921(2)
_cell_measurement_reflns_used    9523
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      32.61
_cell_measurement_theta_min      2.65
_cell_measurement_wavelength     0.71073
_cell_volume                     2842.0(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0485
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            231170
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        36.432
_diffrn_reflns_theta_max         36.432
_diffrn_reflns_theta_min         2.748
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.794
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.38
_refine_diff_density_min         -1.852
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     562
_refine_ls_number_reflns         27636
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+9.0937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1471
_reflns_Friedel_coverage         0
_reflns_number_gt                21750
_reflns_number_total             27636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06681e2.cif
_cod_data_source_block           mo_jl1384c_0m
_cod_depositor_comments
'Adding full bibliography for 7131204--7131205.cif.'
_cod_database_code               7131204
_shelx_estimated_absorpt_t_min   0.683
_shelx_estimated_absorpt_t_max   0.727