An experimental and computational study of sulfur-modified nucleophilicity in a dianionic NiN2S2 complex.
Green, Kayla N.; Brothers, Scott M.; Jenkins, Roxanne M.; Carson, Cody E.; Grapperhaus, Craig A.; Darensbourg, Marcetta Y.; Inorganic chemistry 46 (2007) 7536–7544; doi:10.1021/ic700878y

data_4338847
_publ_section_title
;
 An experimental and computational study of sulfur-modified
 nucleophilicity in a dianionic NiN2S2 complex.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7536
_journal_page_last               7544
_journal_paper_doi               10.1021/ic700878y
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C9 H14 N2 Ni O2 S2'
_chemical_formula_weight         305.05
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.054(5)
_cell_length_b                   8.947(3)
_cell_length_c                   15.282(5)
_cell_measurement_temperature    110
_cell_volume                     2195.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17704
_diffrn_reflns_theta_full        28.71
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         2.54
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.132
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.1885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                2291
_reflns_number_total             2702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700878y-file003.cif
_cod_data_source_block           kg100206
_cod_original_cell_volume        2195.1(11)
_cod_database_code               4338847