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_4312087
_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 H19 N3 O2 S2 Zn'
_chemical_formula_weight         366.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.2140(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8465(4)
_cell_length_b                   7.6453(2)
_cell_length_c                   15.0165(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1547.57(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5026
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         4.37
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_T_max  0.9550
_exptl_absorpt_correction_T_min  0.6335
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0399P)^2^+1.8627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                2178
_reflns_number_total             2716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049110nsi20040707_015212.cif
_cod_data_source_block           bc30
_cod_database_code               4312087