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_7131205
_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_absolute_configuration ad
_chemical_formula_moiety         'C41 H58 Au N2, F6 Sb'
_chemical_formula_sum            'C41 H58 Au F6 N2 Sb'
_chemical_formula_weight         1011.61
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_date             2022-09-15T15:25:11-00:00
_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                90
_cell_angle_beta                 119.072(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.9956(14)
_cell_length_b                   10.0410(6)
_cell_length_c                   20.4012(12)
_cell_measurement_reflns_used    9766
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      33.5
_cell_measurement_theta_min      2.27
_cell_measurement_wavelength     0.71073
_cell_volume                     4117.1(4)
_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)
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_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  0.071
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            104464
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        36.247
_diffrn_reflns_theta_max         36.247
_diffrn_reflns_theta_min         2.027
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.272
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_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_type   multi-scan
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'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.055
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.11
_refine_ls_abs_structure_details
;
 Flack x determined using 7894 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_constraints    0
_refine_ls_number_parameters     496
_refine_ls_number_reflns         19841
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0335P)^2^+1.1364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                17703
_reflns_number_total             19841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06681e2.cif
_cod_data_source_block           jl1425sipr
_cod_depositor_comments
'Adding full bibliography for 7131204--7131205.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7131205
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.815