Mononuclear Ni(II)-thiolate complexes with pendant thiol and dinuclear Ni(III/II)-thiolate complexes with Ni...Ni interaction regulated by the oxidation levels of nickels and the coordinated ligands.
Lee, Chien-Ming; Chiou, Tzung-Wen; Chen, Hsin-Hung; Chiang, Chao-Yi; Kuo, Ting-Shen; Liaw, Wen-Feng; Inorganic chemistry 46 (2007) 8913–8923; doi:10.1021/ic700719h

data_4339598
_publ_section_title
;
 Mononuclear Ni(II)-thiolate complexes with pendant thiol and dinuclear
 Ni(III/II)-thiolate complexes with Ni...Ni interaction regulated by the
 oxidation levels of nickels and the coordinated ligands.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8913
_journal_page_last               8923
_journal_paper_doi               10.1021/ic700719h
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C98 H158 K2 N2 Ni2 O16 P2 S6 Si6'
_chemical_formula_sum            'C98 H158 K2 N2 Ni2 O16 P2 S6 Si6'
_chemical_formula_weight         2238.72
_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                112.9550(10)
_cell_angle_beta                 109.8180(10)
_cell_angle_gamma                93.0020(10)
_cell_formula_units_Z            1
_cell_length_a                   13.6148(4)
_cell_length_b                   15.3156(4)
_cell_length_c                   18.0990(6)
_cell_measurement_reflns_used    72108
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     3194.22(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38572
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.8709
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       0.027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         11394
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0973
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1521P)^2^+4.5177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2519
_refine_ls_wR_factor_ref         0.2733
_reflns_number_gt                7744
_reflns_number_total             11394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700719h-file009.cif
_cod_data_source_block           6468
_cod_original_cell_volume        3194.22(16)
_cod_database_code               4339598