Ligand Oxidations in High-Spin Nickel Thiolate Complexes and Zinc Analogues
Balwant S. Chohan; Steven C. Shoner; Julie A. Kovacs; Michael J. Maroney; Inorganic Chemistry 43 (2004) 7726–7734; doi:10.1021/ic049110n

data_4312085
_publ_section_title
;
 Ligand Oxidations in High-Spin Nickel Thiolate Complexes and Zinc
 Analogues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7726
_journal_page_last               7734
_journal_paper_doi               10.1021/ic049110n
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C12 H23 I4 N3 Ni S2'
_chemical_formula_weight         839.76
_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                90.97(2)
_cell_angle_beta                 91.61(3)
_cell_angle_gamma                90.83(2)
_cell_formula_units_Z            2
_cell_length_a                   8.508(3)
_cell_length_b                   9.681(2)
_cell_length_c                   14.066(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     1157.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4069
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    6.351
_exptl_absorpt_correction_T_max  0.4493
_exptl_absorpt_correction_T_min  0.1623
_exptl_absorpt_correction_type   PSI-data
_exptl_crystal_density_diffrn    2.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.411
_refine_diff_density_min         -2.431
_refine_diff_density_rms         0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0631
_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^)+(0.1361P)^2^+4.5830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1963
_reflns_number_gt                2801
_reflns_number_total             4069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049110nsi20040707_015108.cif
_cod_data_source_block           bc20
_cod_database_code               4312085