A Novel Square-Planar Ni(II) Complex with an Amino-Carboxamido-Dithiolato-Type Ligand as an Active-Site Model of NiSOD.
Nakane, Daisuke; Wasada-Tsutsui, Yuko; Funahashi, Yasuhiro; Hatanaka, Tsubasa; Ozawa, Tomohiro; Masuda, Hideki; Inorganic chemistry 53 (2014) 6512–6523; doi:10.1021/ic402574d

data_4340624
_publ_section_title
;
 A Novel Square-Planar Ni(II) Complex with an
 Amino-Carboxamido-Dithiolato-Type Ligand as an Active-Site Model of
 NiSOD.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6512
_journal_page_last               6523
_journal_paper_doi               10.1021/ic402574d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C12 H24 N2 Na Ni O1.50 S2'
_chemical_formula_sum            'C12 H24 N2 Na Ni O1.5 S2'
_chemical_formula_weight         366.14
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.602(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   20.823(9)
_cell_length_b                   11.363(5)
_cell_length_c                   15.760(6)
_cell_measurement_reflns_used    1825
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     3390(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13366
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1544.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.760
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3891
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0208P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                2646
_reflns_number_total             3891
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic402574d_si_002.cif
_cod_data_source_block           Complex1
_cod_original_cell_volume        3390(3)
_cod_original_formula_sum        'C12 H24 N2 Na Ni O1.50 S2'
_cod_database_code               4340624