Experimental evidence for the triplet-like spin state appearing in ground-state singlet biradicals as a key feature for generalized ferrimagnetic spin alignment.
Maekawa, Kensuke; Shiomi, Daisuke; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji; The journal of physical chemistry. B 110 (2006) 2102–2107; doi:10.1021/jp056052y

data_1505725
_publ_section_title
;
 Experimental evidence for the triplet-like spin state appearing in
 ground-state singlet biradicals as a key feature for generalized
 ferrimagnetic spin alignment.
;
_journal_issue                   5
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              2102
_journal_page_last               2107
_journal_paper_doi               10.1021/jp056052y
_journal_volume                  110
_journal_year                    2006
_chemical_formula_moiety         'C29 H29 F18 N4 O11 Ni1.50'
_chemical_formula_sum            'C29 H29 F18 N4 Ni1.5 O11'
_chemical_formula_weight         1039.59
_chemical_name_systematic        ?
_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'
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                73.052(7)
_cell_angle_beta                 86.854(9)
_cell_angle_gamma                69.249(7)
_cell_formula_units_Z            2
_cell_length_a                   8.78520(10)
_cell_length_b                   14.58100(10)
_cell_length_c                   17.7406(5)
_cell_measurement_reflns_used    6262
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     2029.83(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9462
_diffrn_measured_fraction_theta_max 0.9462
_diffrn_measurement_device_type  'Rigaku Mercury'
_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       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15826
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.773
_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    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1046.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.48
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7098
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0072Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1830
_reflns_number_gt                7098
_reflns_number_total             8814
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp056052ysi20051022_033857.cif
_cod_data_source_block           global
_cod_original_cell_volume        2029.83(6)
_cod_original_formula_sum        'C29 H29 F18 N4 O11 Ni1.50 '
_cod_database_code               1505725