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_7017533
_publ_section_title
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 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            'C12 H29 N3 Ni O8 S2'
_chemical_formula_weight         466.21
_chemical_name_systematic
;
?
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_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.28(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.453(3)
_cell_length_b                   14.741(3)
_cell_length_c                   13.011(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1934.0(9)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.263
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
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_refine_diff_density_min         -0.659
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.189
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_restrained_S_obs      1.189
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_obs          0.0482
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+3.4511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1464
_refine_ls_wR_factor_obs         0.1191
_reflns_number_observed          1596
_reflns_number_total             2353
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            c1dt11032b.txt
_cod_data_source_block           bc25
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+3.4511P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+3.4511P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7017533