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_4329791
_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            'C26 H38 N6 Ni2 O2 S2'
_chemical_formula_weight         648.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 90.052(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4806(5)
_cell_length_b                   12.5065(7)
_cell_length_c                   15.5699(10)
_cell_measurement_reflns_used    10015
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.62
_cell_volume                     1456.66(16)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            green
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_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.03
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_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         4209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.002
_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^)+(0.0461P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                3075
_reflns_number_total             4209
_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           2
_cod_database_code               4329791