Proton Transfer to Nickel-Thiolate Complexes. 1. Protonation of [Ni(SC6H4R-4)2(Ph2PCH2CH2PPh2)] (R = Me, MeO, H, Cl, or NO2)
Valerie Autissier; William Clegg; Ross W. Harrington; Richard A. Henderson; Inorganic Chemistry 43 (2004) 3098–3105; doi:10.1021/ic030322e

data_4310950
_publ_section_title
;
 Proton Transfer to Nickel-Thiolate Complexes. 1. Protonation of
 [Ni(SC6H4R-4)2(Ph2PCH2CH2PPh2)] (R = Me, MeO, H, Cl, or NO2)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3098
_journal_page_last               3105
_journal_paper_doi               10.1021/ic030322e
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C38 H34 Ni P2 S2'
_chemical_formula_sum            'C38 H34 Ni P2 S2'
_chemical_formula_weight         675.42
_chemical_name_systematic
;

  ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.756(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3764(16)
_cell_length_b                   15.9241(12)
_cell_length_c                   14.1357(13)
_cell_measurement_reflns_used    14678
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.35
_cell_volume                     3232.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4735
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0755P)^2^+5.2535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                4108
_reflns_number_total             4737
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic030322e_s_1.cif
_cod_data_source_block           rah49
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4310950