Preparation and Magnetic Properties of Mn(hfac)2- Complexes of 2-(5-Pyrimidinyl)- and 2-(3-Pyridyl)-Substituted Nitronyl Nitroxides
Keiji Okada; Osami Nagao; Hiroki Mori; Masatoshi Kozaki; Daisuke Shiomi; Kazunobu Sato; Takeji Takui; Yasutaka Kitagawa; Kizashi Yamaguchi; Inorganic Chemistry 42 (2003) 3221–3228; doi:10.1021/ic0207193

data_4313620
_publ_contact_author_address
;
     Department of Chemistry, Graduate Scholl of Science, Osaka City
University, Sugimoto, Sumiyoshi-ku, Osaka 558-8585, Japan
;
_publ_contact_author_email       ' okadak@sci.osaka-cu.ac.jp '
_publ_contact_author_fax         ' +81-6-6605-2568 '
_publ_contact_author_name        ' Keiji Okada'
_publ_contact_author_phone       ' +81-6-6690-2709 '
_publ_section_title
;
 Preparation and Magnetic Properties of Mn(hfac)2- Complexes of
 2-(5-Pyrimidinyl)- and 2-(3-Pyridyl)-Substituted Nitronyl Nitroxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3221
_journal_page_last               3228
_journal_paper_doi               10.1021/ic0207193
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C24 H20 F12 Mn N4 O6'
_chemical_formula_weight         743.36
_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                94.382(2)
_cell_angle_beta                 100.317(5)
_cell_angle_gamma                97.211(4)
_cell_formula_units_Z            2
_cell_length_a                   10.259(1)
_cell_length_b                   16.377(1)
_cell_length_c                   9.710(1)
_cell_measurement_reflns_used    7164
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     1584.1(2)
_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    SIR92
_diffrn_detector_area_resol_mean 8.00
_diffrn_measured_fraction_theta_full 0.9901
_diffrn_measured_fraction_theta_max 0.9901
_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  0.019
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10515
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.55
_refine_ls_extinction_coef       0.023(5)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   0.818
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     545
_refine_ls_number_reflns         5418
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.7155
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.20000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                5418
_reflns_number_total             2391
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic0207193_2.cif
_cod_data_source_block           pm-nit-mnhfac
_cod_original_cell_volume        1584.2(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C24 H20 F12 N4 Mn O6 '
_cod_database_code               4313620