Magneto-Structure Relationship in Copper(II) and Nickel(II) Complexes Chelated with Stabletert-Butyl 5-Phenyl-2-pyridyl Nitroxide and Related Radicals
Atsushi Okazawa; Yasunori Nagaichi; Takashi Nogami; Takayuki Ishida; Inorganic Chemistry 47 (2008) 8859–8868; doi:10.1021/ic800937n

data_4306006
_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         ' +81-42-443-5501 '
_publ_contact_author_name        ' Takayuki Ishida'
_publ_contact_author_phone       ' +81-42-443-5490 '
_publ_section_title
;
Magneto-Structure Relationship in Copper(II) and Nickel(II) Complexes
Chelated with Stabletert-Butyl 5-Phenyl-2-pyridyl Nitroxide and Related
Radicals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8859
_journal_page_last               8868
_journal_paper_doi               10.1021/ic800937n
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C32 H34 Cu F6 N4 O8 S2, 0.35(H2 O)'
_chemical_formula_sum            'C32 H34.7 Cu F6 N4 O8.35 S2'
_chemical_formula_weight         850.62
_chemical_melting_point          149
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.84(4)
_cell_angle_beta                 83.95(4)
_cell_angle_gamma                82.14(4)
_cell_formula_units_Z            2
_cell_length_a                   10.762(6)
_cell_length_b                   11.551(5)
_cell_length_c                   14.984(13)
_cell_measurement_reflns_used    241
_cell_measurement_temperature    90.
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1834(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31750
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.894
_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    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             886.00
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     589
_refine_ls_number_reflns         8335
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                6750
_reflns_number_total             8335
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic800937n_si_001_1.cif
_cod_data_source_block           '__[Cu(phpyNO)2(TfO)2].H2O'
_cod_original_cell_volume        1834.4(20)
_cod_original_formula_sum        'C32 H34.70 Cu F6 N4 O8.35 S2 '
_cod_database_code               4306006