Negatively Charged π-(C60-)2 Dimer with Biradical State at Room Temperature
Dmitri V. Konarev; Salavat S. Khasanov; Akihiro Otsuka; Gunzi Saito; Rimma N. Lyubovskaya; Journal of the American Chemical Society 128 (2006) 9292–9293; doi:10.1021/ja062143c

data_4110728
_publ_contact_author_address
;
Devision of chemistry, Graduate School of Science,
Kyoto University, Sakyo-ku, Kyoto 606-8502, Japan
;
_publ_contact_author_email       saito@kuchem.kyoto-u.ac.jp
_publ_contact_author_name        'Professor G. Saito'
_publ_section_title
;
 Negatively Charged \p-(C60-)2 Dimer with Biradical State at Room
 Temperature
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9292
_journal_page_last               9293
_journal_paper_doi               10.1021/ja062143c
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety
;
 (C120), 2(C7 H15 N2), 2(C48 H36 N4 O4 CO1), 2(C6 H4 CL2), 
 2(C6.75 H4.75 N0.75 Cl0.5)
;
_chemical_formula_sum            'C255.5 H119.5 Cl5 Co2 N13.5 O8'
_chemical_formula_weight         3801.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.336(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7980(5)
_cell_length_b                   24.3140(14)
_cell_length_c                   25.6050(15)
_cell_measurement_reflns_used    40461
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     8450.7(8)
_computing_cell_refinement       MAC-DENZO
_computing_data_collection       MAC-DENZO
_computing_data_reduction        MAC-DENZO
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 0.08
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'MAC-Science Image Plate'
_diffrn_measurement_method
'Image plate oscillation pattern reflections integration'
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26802
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
; reflections integration process includes scaling procedures that include 
 absorption corrections too
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       prism
_exptl_crystal_F_000             3900
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1458
_refine_ls_number_reflns         15790
_refine_ls_number_restraints     382
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+4.2857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                11790
_reflns_number_total             15790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja062143csi20060329_103820.cif
_cod_data_source_block           dk103_1n
_cod_database_code               4110728