Characterization of Steric and Electronic Properties of NiN2S2 Complexes as S-Donor Metallodithiolate Ligands
Marilyn V. Rampersad; Stephen P. Jeffery; Melissa L. Golden; Jonghyuk Lee; Joseph H. Reibenspies; Donald J. Darensbourg; Marcetta Y. Darensbourg; Journal of the American Chemical Society 127 (2005) 17323–17334; doi:10.1021/ja055051g

data_4112079
_publ_section_title
;
 Characterization of Steric and Electronic Properties of NiN2S2 Complexes
 as S-Donor Metallodithiolate Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17323
_journal_page_last               17334
_journal_paper_doi               10.1021/ja055051g
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C17 H28 Cl2 N2 Ni O4 S2 W'
_chemical_formula_weight         701.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   18.3245(11)
_cell_length_b                   12.7484(7)
_cell_length_c                   20.5750(12)
_cell_measurement_reflns_used    904
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.27
_cell_volume                     4806.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1057
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22168
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    5.987
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.456
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                2838
_reflns_number_total             4089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja055051gsi20050726_033402.cif
_cod_data_source_block           mdni
_cod_database_code               4112079