A Combined Experimental and Theoretical Investigation on the Role of Halide Ligands on the Catecholase-like Activity of Mononuclear Nickel(II) Complexes with a Phenol-Based Tridentate Ligand
Jaydeep Adhikary; Prateeti Chakraborty; Sudhanshu Das; Tanmay Chattopadhyay; Antonio Bauzá; Shyamal Kumar Chattopadhyay; Bipinbihari Ghosh; Franz A. Mautner; Antonio Frontera; Debasis Das; Inorganic Chemistry 52 (2013) 13442–13452; doi:10.1021/ic401819t

data_4336820
_publ_section_title
;
 A Combined Experimental and Theoretical Investigation on the Role of
 Halide Ligands on the Catecholase-like Activity of Mononuclear Nickel(II)
 Complexes with a Phenol-Based Tridentate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13442
_journal_page_last               13452
_journal_paper_doi               10.1021/ic401819t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C13 H25 N3 Ni O4, 2(I), H2 O'
_chemical_formula_sum            'C13 H27 I2 N3 Ni O5'
_chemical_formula_weight         617.87
_chemical_name_common            '[Ni(L)(H2O)3]I2(H2O)'
_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                 101.734(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5132(9)
_cell_length_b                   12.5144(13)
_cell_length_c                   17.8254(18)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.30
_cell_volume                     2077.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w-scans
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16193
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    3.931
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.4522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4236
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0252P)^2^+8.7552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                4038
_reflns_number_total             4236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401819t_si_002.cif
_cod_data_source_block           niinew
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4336820