Exhaustive oxidation of a nickel dithiolate complex: some mechanistic insights en route to sulfate formation.
Hosler, Erik R.; Herbst, Robert W.; Maroney, Michael J.; Chohan, Balwant S.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 804–816; doi:10.1039/c1dt11032b

data_7017534
_publ_section_title
;
 Exhaustive oxidation of a nickel dithiolate complex: some mechanistic
 insights en route to sulfate formation.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              804
_journal_page_last               816
_journal_paper_doi               10.1039/c1dt11032b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C8 H18 N2 Ni S2'
_chemical_formula_weight         265.07
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_audit_update_record
;
2011-06-13 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.517(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7150(3)
_cell_length_b                   9.2850(3)
_cell_length_c                   7.7890(4)
_cell_measurement_temperature    293(2)
_cell_volume                     577.93(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1965
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.39
_exptl_absorpt_coefficient_mu    1.999
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.446
_refine_ls_goodness_of_fit_obs   1.463
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1956
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.445
_refine_ls_restrained_S_obs      1.462
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_obs          0.0269
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0672
_refine_ls_wR_factor_obs         0.0658
_reflns_number_observed          1844
_reflns_number_total             1956
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            c1dt11032b.txt
_cod_data_source_block           bc56
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7017534