Experimental observation of C60 LUMO splitting in the C60(2-) dianions due to the Jahn-Teller effect. Comparison with the C60(˙-) radical anions.
Konarev, Dmitri V.; Kuzmin, Alexey V.; Simonov, Sergey V.; Yudanova, Evgeniya I.; Khasanov, Salavat S.; Saito, Gunzi; Lyubovskaya, Rimma N.; Physical chemistry chemical physics : PCCP 15 (2013) 9136–9144; doi:10.1039/c3cp44359k

data_7211282
_publ_section_title
;
 Experimental observation of C60 LUMO splitting in the C60(2-) dianions
 due to the Jahn-Teller effect. Comparison with the C60(&#x02D9;-) radical
 anions.
;
_journal_issue                   23
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              9136
_journal_page_last               9144
_journal_paper_doi               10.1039/c3cp44359k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety
'C60, 2(C34 H34 N2 Na O6), C6 H4 Cl2, C7 H5 N '
_chemical_formula_sum            'C141 H77 Cl2 N5 Na2 O12'
_chemical_formula_weight         2149.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 93.108(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.826(3)
_cell_length_b                   16.3245(14)
_cell_length_c                   24.427(2)
_cell_measurement_reflns_used    11416
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      27.0408
_cell_measurement_theta_min      1.5173
_cell_volume                     10681.4(17)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      175(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46143
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9863
_exptl_absorpt_correction_T_min  0.9190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4440
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1437
_refine_ls_number_reflns         20261
_refine_ls_number_restraints     1225
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2401
_reflns_number_gt                10013
_reflns_number_total             20261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cp44359k.txt
_cod_data_source_block           C60_2DB18crown6_Na_BN_DCB
_cod_original_cell_volume        10681.7(16)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7211282