Proton Transfer to Nickel-Thiolate Complexes. 2. Rate-Limiting Intramolecular Proton Transfer in the Reactions of [Ni(SC6H4R-4)(PhP{CH2CH2PPh2}2)]+ (R = NO2, Cl, H, Me, or MeO)
Valerie Autissier; Pedro Martin Zarza; Athinoula Petrou; Richard A. Henderson; Ross W. Harrington; William C. Clegg; Inorganic Chemistry 43 (2004) 3106–3115; doi:10.1021/ic0303237

data_4310953
_publ_section_title
;
 Proton Transfer to Nickel-Thiolate Complexes. 2. Rate-Limiting
 Intramolecular Proton Transfer in the Reactions of
 [Ni(SC6H4R-4)(PhP{CH2CH2PPh2}2)]+ (R = NO2, Cl, H, Me, or MeO)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3106
_journal_page_last               3115
_journal_paper_doi               10.1021/ic0303237
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C69 H68 B Ni O P3 S'
_chemical_formula_weight         1107.72
_chemical_name_systematic
;

  ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.816(2)
_cell_angle_beta                 84.394(2)
_cell_angle_gamma                68.235(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5726(5)
_cell_length_b                   14.5465(6)
_cell_length_c                   19.0208(8)
_cell_measurement_reflns_used    18721
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.17
_cell_volume                     2895.0(2)
_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      160(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24492
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         12859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+1.8386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                10745
_reflns_number_total             12859
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0303237_s_1.cif
_cod_data_source_block           rah4
_cod_database_code               4310953