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_4339592
_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         'C74 H112 Na Ni2 O8 P2 S6 Si6'
_chemical_formula_sum            'C74 H112 Na Ni2 O8 P2 S6 Si6'
_chemical_formula_weight         1692.89
_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                90.000(2)
_cell_angle_beta                 91.265(2)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   31.6450(8)
_cell_length_b                   21.5160(8)
_cell_length_c                   16.1260(10)
_cell_measurement_reflns_used    41202
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     10977.1(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack (O & M 1997)'
_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_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_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  0.0811
_diffrn_reflns_av_sigmaI/netI    0.1057
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25463
_diffrn_reflns_theta_full        25.56
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown(dark)
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3588
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         9338
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1372P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2374
_reflns_number_gt                4991
_reflns_number_total             9338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700719h-file010.cif
_cod_data_source_block           6258
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4339592