The formation of diamagnetic singly bonded (C70−)2 dimers in ionic complexes of fullerene C70 with tetrakis(dimethylaminoethylene)
Konarev, Dmitri V.; Khasanov, Salavat S.; Simonov, Sergey V.; Yudanova, Evgeniya I.; Lyubovskaya, Rimma N.; CrystEngComm 12 (2010) 3542–; doi:10.1039/b927130a

data_7212412
_publ_section_title
;
 The formation of diamagnetic singly bonded (C70&#x2212;)2 dimers in ionic
 complexes of fullerene C70 with tetrakis(dimethylaminoethylene)
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3542
_journal_paper_doi               10.1039/b927130a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         '2(C70), 2(C10 H24 N4), 2(C6 H4 Cl2)'
_chemical_formula_sum            'C172 H56 Cl4 N8'
_chemical_formula_weight         2376.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
SHELXL-97
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.19(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.919(1)
_cell_length_b                   17.141(1)
_cell_length_c                   18.257(2)
_cell_measurement_reflns_used    17212
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.7561
_cell_measurement_theta_min      3.0562
_cell_volume                     4969.3(8)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.970
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35140
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         12473
_refine_ls_number_restraints     440
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+1.5352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                10105
_reflns_number_total             12473
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b927130a.txt
_cod_data_source_block           C70_TDAE_C6H4Cl2
_cod_original_cell_volume        4969.3(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7212412