Nickel Dithiolenes Revisited: Structures and Electron Distribution from Density Functional Theory for the Three-Member Electron-Transfer Series [Ni(S2C2Me2)2]0,1-,2-
Booyong S. Lim; Dmitry V. Fomitchev; R. H. Holm; Inorganic Chemistry 40 (2001) 4257–4262; doi:10.1021/ic010138y

data_4320069
_publ_contact_author
;
       R.H. Holm
       Department of Chemistry and Chemical Biology
       Harvard University
       Cambridge, MA 02138
       USA
;
_publ_contact_author_email       holm@chemistry.harvard.edu
_publ_contact_author_fax         '+1 (617) 496-9289'
_publ_contact_author_phone       '+1 (617) 495-0853'
_publ_section_title
;
 Nickel Dithiolenes Revisited: Structures and Electron Distribution from
 Density Functional Theory for the Three-Member Electron-Transfer Series
 [Ni(S2C2Me2)2]0,1-,2-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4257
_journal_page_last               4262
_journal_paper_doi               10.1021/ic010138y
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C8 H12 Ni S4'
_chemical_formula_weight         295.13
_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                114.702(2)
_cell_angle_beta                 117.385(2)
_cell_angle_gamma                92.287(2)
_cell_formula_units_Z            1
_cell_length_a                   7.0386(10)
_cell_length_b                   7.1244(10)
_cell_length_c                   7.4151(10)
_cell_measurement_temperature    293(2)
_cell_volume                     287.27(7)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area detector system'
_diffrn_measurement_method       'rotation around \o axis, 0.3 deg/frame'
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1237
_diffrn_reflns_theta_full        22.47
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    2.366
_exptl_absorpt_correction_type   emperical
_exptl_absorpt_process_details   'performed by SADABS'
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             152
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0900P)^2^+0.7037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                711
_reflns_number_total             745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010138y_1.cif
_cod_data_source_block           bsl83t:[Ni(S2C2Me2)2]
_cod_database_code               4320069