A square-planar Ni(II) complex with an N2S2 donor set similar to the active centre of nickel-containing superoxide dismutase and its reaction with superoxide.
Nakane, Daisuke; Kuwasako, Shin-ich; Tsuge, Michiharu; Kubo, Minoru; Funahashi, Yasuhiro; Ozawa, Tomohiro; Ogura, Takashi; Masuda, Hideki; Chemical communications (Cambridge, England) 46 (2010) 2142–2144; doi:10.1039/b925755a

data_7105344
_publ_section_title
;
 A square-planar Ni(II) complex with an N2S2 donor set similar to the
 active centre of nickel-containing superoxide dismutase and its
 reaction with superoxide.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2142
_journal_page_last               2144
_journal_paper_doi               10.1039/b925755a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C12 H28 N2 Ni S2, 2(Cl O4) '
_chemical_formula_sum            'C12 H28 Cl2 N2 Ni O8 S2'
_chemical_formula_weight         522.09
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.176(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.864(4)
_cell_length_b                   8.569(2)
_cell_length_c                   13.909(3)
_cell_measurement_reflns_used    2882
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2034.2(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7832
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1088.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.37
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2297
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0902P)^2^+6.7128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                1934
_reflns_number_total             2297
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b925755a.txt
_cod_data_source_block           NiMe2BMEED
_cod_original_formula_sum        'C12 H28 Cl2 N2 Ni O8 S2 '
_cod_database_code               7105344