One-Electron Oxidized Nickel(II)-(Disalicylidene)diamine Complex: Temperature-Dependent Tautomerism between Ni(III)-Phenolate and Ni(II)-Phenoxyl Radical States
Yuichi Shimazaki; Fumito Tani; Kôichi Fukui; Yoshinori Naruta; Osamu Yamauchi; Journal of the American Chemical Society 125 (2003) 10512–10513; doi:10.1021/ja035806o

data_4114110
_publ_contact_author_address
;
Faculty of Engineering, Kansai University, Suita, Osaka 564-8680, Japan    
;
_publ_contact_author_email       osamuy@ipcku.kansai-u.ac.jp
_publ_contact_author_fax         (+81)6-6330-3770
_publ_contact_author_name        'Osamu Yamauchi'
_publ_section_title
;
 One-Electron Oxidized Nickel(II)-(Disalicylidene)diamine Complex:
 Temperature-Dependent Tautomerism between Ni(III)-Phenolate and
 Ni(II)-Phenoxyl Radical States
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10512
_journal_page_last               10513
_journal_paper_doi               10.1021/ja035806o
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C36 H52 N2 Ni O2'
_chemical_formula_weight         603.52
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Mon Dec 16 17:08:27 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0978(2)
_cell_length_b                   26.1707(6)
_cell_length_c                   26.6031(7)
_cell_measurement_reflns_used    70405
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     7030.3(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    MULTAN88
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9894
_diffrn_measured_fraction_theta_max 0.9894
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.120
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            44132
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.12
_refine_diff_density_min         -1.29
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     776
_refine_ls_number_reflns         8757
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.4504
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.08000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                4161
_reflns_number_total             8757
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja035806osi20030501_073820.cif
_cod_data_source_block           Ni(tbu-salcn)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C36 H52 N2 O2 Ni '
_cod_database_code               4114110