Field-Induced Ferrimagnetic State in a Molecule-Based Magnet Consisting of a CoIII on and a Chiral Triplet Bis(nitroxide) Radical
Youhei Numata; Katsuya Inoue; Nikolai Baranov; Mohamedally Kurmoo; Koichi Kikuchi; Journal of the American Chemical Society 129 (2007) 9902–9909; doi:10.1021/ja064828i

data_4109757
_publ_section_title
;
 Field-Induced Ferrimagnetic State in a Molecule-Based Magnet Consisting
 of a CoIII on and a Chiral Triplet Bis(nitroxide) Radical
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9902
_journal_page_last               9909
_journal_paper_doi               10.1021/ja064828i
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C64 H80 Co2 F24 N4 O14'
_chemical_formula_weight         1703.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.656(6)
_cell_angle_beta                 84.628(7)
_cell_angle_gamma                63.194(6)
_cell_formula_units_Z            1
_cell_length_a                   10.697(4)
_cell_length_b                   11.566(4)
_cell_length_c                   17.418(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1902.1(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.861
_diffrn_measured_fraction_theta_max 0.861
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11316
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.556
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             874
_refine_diff_density_max         1.329
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         9717
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          3.246
_refine_ls_shift/su_mean         0.127
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1554P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.1949
_reflns_number_gt                7856
_reflns_number_total             9717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja064828isi20061207_011357.cif
_cod_data_source_block           yn51121m
_cod_original_cell_volume        1902.2(13)
_cod_database_code               4109757