Strong Ferromagnetic Exchange Couplings in Copper(II) and Nickel(II) Complexes with a Paramagnetic Tridentate Chelate Ligand, 2,2'-Bipyridin-6-yl tert-Butyl Nitroxide
Keita Osanai; Atsushi Okazawa; Takashi Nogami; Takayuki Ishida; Journal of the American Chemical Society 128 (2006) 14008–14009; doi:10.1021/ja065623c

data_4111039
_publ_contact_author_address
;
    Department of Applied Physics and Chemistry, The University of 
    Electro-Communications, Chofu, Tokyo 182-8585, Japan
;
_publ_contact_author_email       ' ishi@pc.uec.ac.jp '
_publ_contact_author_fax         ' +81-424-43-5501 '
_publ_contact_author_name        ' Takayuki Ishida'
_publ_contact_author_phone       ' +81-424-43-5490 '
_publ_section_title
;
 Strong Ferromagnetic Exchange Couplings in Copper(II) and Nickel(II)
 Complexes with a Paramagnetic Tridentate Chelate Ligand,
 2,2'-Bipyridin-6-yl tert-Butyl Nitroxide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14008
_journal_page_last               14009
_journal_paper_doi               10.1021/ja065623c
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C28 H32 N6 Ni O2, 2(F6 P)'
_chemical_formula_sum            'C28 H32 F12 N6 Ni O2 P2'
_chemical_formula_weight         833.23
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2006-02-09
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   25.214(6)
_cell_length_b                   13.624(4)
_cell_length_c                   40.469(9)
_cell_measurement_reflns_used    99811
_cell_measurement_temperature    90.
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      1.1
_cell_volume                     13902(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            116959
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    2.612
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       platelet
_exptl_crystal_F_000             6784.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.66
_refine_diff_density_min         -1.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     983
_refine_ls_number_reflns         12628
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.0056
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0002Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                5145
_reflns_number_total             12627
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja065623csi20060918_115420.cif
_cod_data_source_block           '_[Ni(6bpyNO)2(PF6)2]'
_cod_original_formula_sum        'C28 H32 F12 N6 Ni O2 P2 '
_cod_database_code               4111039