Synthesis, Crystal Structures, Magnetic Properties and Catecholase Activity of Double Phenoxido-Bridged Penta-Coordinated Dinuclear Nickel(II) Complexes Derived from Reduced Schiff-Base Ligands: Mechanistic Inference of Catecholase Activity
Apurba Biswas; Lakshmi Kanta Das; Michael G. B. Drew; Guillem Aromí; Patrick Gamez; Ashutosh Ghosh; Inorganic Chemistry 51 (2012) 7993–8001; doi:10.1021/ic202748m

data_4329792
_publ_section_title
;
 Synthesis, Crystal Structures, Magnetic Properties and Catecholase
 Activity of Double Phenoxido-Bridged Penta-Coordinated Dinuclear
 Nickel(II) Complexes Derived from Reduced Schiff-Base Ligands:
 Mechanistic Inference of Catecholase Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7993
_journal_page_last               8001
_journal_paper_doi               10.1021/ic202748m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C28 H42 N6 Ni2 O2 S2'
_chemical_formula_weight         676.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.400(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.947(5)
_cell_length_b                   20.602(12)
_cell_length_c                   9.435(5)
_cell_measurement_reflns_used    10657
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.98
_cell_volume                     1571.0(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
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_refine_diff_density_min         -0.389
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
_refine_ls_weighting_details 
  w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+1.6930P] where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                2053
_reflns_number_total             2758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202748m_si_002_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        1571.0(16)
_cod_database_code               4329792