Ni(II)/H2O2 Reactivity in Bis[(pyridin-2-yl)methyl]amine Tridentate Ligand System. Aromatic Hydroxylation Reaction by Bis(μ-oxo)dinickel(III) Complex
Atsushi Kunishita; Yoshitaka Doi; Minoru Kubo; Takashi Ogura; Hideki Sugimoto; Shinobu Itoh; Inorganic Chemistry 48 (2009) 4997–5004; doi:10.1021/ic900059m

data_4302193
_publ_section_title
;
Ni(II)/H2O2 Reactivity in Bis[(pyridin-2-yl)methyl]amine Tridentate Ligand
System. Aromatic Hydroxylation Reaction by Bis(\m-oxo)dinickel(III) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4997
_journal_page_last               5004
_journal_paper_doi               10.1021/ic900059m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C35 H35 Cl2 N4 Ni O9 '
_chemical_formula_sum            'C35 H35 Cl2 N4 Ni O9'
_chemical_formula_weight         785.29
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 89.65(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   38.10(4)
_cell_length_b                   10.633(10)
_cell_length_c                   17.68(2)
_cell_measurement_reflns_used    14320
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     7162(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.144
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30824
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3256.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.56
_refine_diff_density_min         -1.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     486
_refine_ls_number_reflns         8378
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.0038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                8261
_reflns_number_total             7770
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic900059m_si_002_5.cif
_cod_data_source_block           '_1Me'
_cod_original_cell_volume        7163(14)
_cod_original_formula_sum        'C35 H35 Cl2 N4 Ni O9 '
_cod_database_code               4302193