Di-, Tri-, and Tetranuclear Nickel(II) Complexes with Oximato Bridges: Magnetism and Catecholase-like Activity of Two Tetranuclear Complexes Possessing Rhombic Topology
Lakshmi Kanta Das; Apurba Biswas; Jared S. Kinyon; Naresh S. Dalal; Haidong Zhou; Ashutosh Ghosh; Inorganic Chemistry 52 (2013) 11744–11757; doi:10.1021/ic401020m

data_4336410
_publ_section_title
;
 Di-, Tri-, and Tetranuclear Nickel(II) Complexes with Oximato Bridges:
 Magnetism and Catecholase-like Activity of Two Tetranuclear Complexes
 Possessing Rhombic Topology
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11744
_journal_page_last               11757
_journal_paper_doi               10.1021/ic401020m
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C29 H60 Cl4 N10 Ni3 O20'
_chemical_formula_weight         1186.80
_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                105.075(2)
_cell_angle_beta                 95.379(2)
_cell_angle_gamma                113.5780(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2018(3)
_cell_length_b                   14.4627(4)
_cell_length_c                   16.0305(7)
_cell_measurement_reflns_used    35255
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      1.35
_cell_volume                     2440.20(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  0.8232
_exptl_absorpt_correction_T_min  0.7809
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       Rhombic
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         9904
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1347P)^2^+2.6746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                6671
_reflns_number_total             9904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401020m_si_002_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2440.20(14)
_cod_database_code               4336410