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_4111038
_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         'C14 H16 Cl2 Cu N3 O '
_chemical_formula_sum            'C14 H16 Cl2 Cu N3 O'
_chemical_formula_weight         376.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2006-02-09
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.55(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.965(8)
_cell_length_b                   9.611(7)
_cell_length_c                   12.864(10)
_cell_measurement_reflns_used    16015
_cell_measurement_temperature    90.
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     1474.6(19)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12498
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       platelet
_exptl_crystal_F_000             768.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3380
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0005Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0370
_reflns_number_gt                2749
_reflns_number_total             3380
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja065623csi20060918_115345.cif
_cod_data_source_block           '_[Cu(6bpyNO)Cl2]'
_cod_original_cell_volume        1474.5(18)
_cod_original_formula_sum        'C14 H16 Cl2 Cu N3 O '
_cod_database_code               4111038