Formation of Single-Bonded (C60-)2 and (C70-)2 Dimers in Crystalline Ionic Complexes of Fullerenes
Dmitri V. Konarev; Salavat S. Khasanov; Gunzi Saito; Akihiro Otsuka; Yukihiro Yoshida; Rimma N. Lyubovskaya; Journal of the American Chemical Society 125 (2003) 10074–10083; doi:10.1021/ja035546a

data_4114073
_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        'Prof. Gunzi Saito'
_publ_section_title
;
 Formation of Single-Bonded (C60-)2 and (C70-)2 Dimers in Crystalline
 Ionic Complexes of Fullerenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10074
_journal_page_last               10083
_journal_paper_doi               10.1021/ja035546a
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         '(C60 1-), (C20 H30 Cr1 1+), 2(C6 H4 Cl2)'
_chemical_formula_sum            'C184 H76 Cl8 Cr2'
_chemical_formula_weight         2674.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 123.415(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.167(5)
_cell_length_b                   20.983(5)
_cell_length_c                   14.609(2)
_cell_measurement_reflns_used    16000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     5928(2)
_computing_cell_refinement       MAC-DENZO
_computing_data_collection       MAC-DENZO
_computing_data_reduction        MAC-DENZO
_computing_molecular_graphics    ORTEP-3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.08
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.052
_diffrn_reflns_av_sigmaI/netI    0.170
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5000
_diffrn_reflns_theta_full        24.78
_diffrn_reflns_theta_max         24.78
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         5000
_refine_ls_number_restraints     990
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.156
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1488P)^2^+10.9074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2591
_reflns_number_gt                3277
_reflns_number_total             5000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja035546asi20030414_021453.cif
_cod_data_source_block           s22p1
_cod_original_sg_symbol_H-M      'C 1 21/c 1'
_cod_database_code               4114073