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_4336412
_publ_section_title
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 Di-, Tri-, and Tetranuclear Nickel(II) Complexes with Oximato Bridges:
 Magnetism and Catecholase-like Activity of Two Tetranuclear Complexes
 Possessing Rhombic Topology
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_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            'C32 H63 Cl2 N11 Ni4 O18'
_chemical_formula_weight         1195.67
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 110.440(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   22.956(5)
_cell_length_b                   11.086(5)
_cell_length_c                   21.845(5)
_cell_measurement_reflns_used    17722
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      1.89
_cell_volume                     5209(3)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.1678
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17722
_diffrn_reflns_theta_full        25.56
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.601
_exptl_absorpt_correction_T_max  0.8826
_exptl_absorpt_correction_T_min  0.6453
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.642
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4796
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0787
_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^)+(0.1479P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.2153
_reflns_number_gt                3410
_reflns_number_total             4796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401020m_si_002_4.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MOnoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4336412