A reaction of [2,6-(<sup>t</sup>Bu<sub>2</sub>PO)<sub>2</sub>C<sub>6</sub>H<sub>3</sub>]NiSCH<sub>2</sub>Ph with BH<sub>3</sub>·THF: borane mediated C-S bond cleavage.
Zhang, Jie; Liu, Ting; Ma, Qiang-Qiang; Li, Shujun; Chen, Xuenian; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6018–6024; doi:10.1039/c7dt04883a

data_7045460
_publ_section_title
;
 A reaction of
 [2,6-(<sup>t</sup>Bu<sub>2</sub>PO)<sub>2</sub>C<sub>6</sub>H<sub>3</sub>]NiSCH<sub>2</sub>Ph
 with BH<sub>3</sub>&#x00B7;THF: borane mediated C-S bond cleavage.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6018
_journal_page_last               6024
_journal_paper_doi               10.1039/c7dt04883a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C22 H40 Ni O2 P2 S'
_chemical_formula_weight         489.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2017-09-18 deposited with the CCDC.
2018-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                99.952(2)
_cell_angle_beta                 95.864(2)
_cell_angle_gamma                104.444(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3584(7)
_cell_length_b                   11.8024(9)
_cell_length_c                   13.3916(11)
_cell_measurement_reflns_used    4941
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      30.4451
_cell_measurement_theta_min      2.5460
_cell_volume                     1245.36(18)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47749
_diffrn_reflns_theta_full        33.90
_diffrn_reflns_theta_max         33.90
_diffrn_reflns_theta_min         2.55
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.561
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         10021
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.2520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                7449
_reflns_number_total             10021
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04883a2.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 7045460.cif.'
_cod_original_cell_volume        1245.36(17)
_cod_database_code               7045460
_shelx_res_checksum              98219