Negatively charged singly-bonded dimers of C1-[C70(CF3)10] and bare C70 fullerene
Konarev, Dmitri V.; Khasanov, Salavat S.; Goryunkov, Alexey A.; Troyanov, Sergey I.; Brotsman, Victor A.; Ioffe, Ilya N.; Lyubovskaya, Rimma N.; New Journal of Chemistry 43 (2019) 2726–; doi:10.1039/C8NJ05847D

data_7058086
_publ_section_title
;
 Negatively charged singly-bonded dimers of C1-[C70(CF3)10] and bare C70
 fullerene
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2726
_journal_paper_doi               10.1039/C8NJ05847D
_journal_volume                  43
_journal_year                    2019
_chemical_compound_source        no
_chemical_formula_moiety
'(C80F30, C18 H36 K N2 O6, 0.20(C6 H4 Cl2) 0.71(C6 H14)'
_chemical_formula_sum            'C103.46 H46.77 Cl0.4 F30 K N2 O6'
_chemical_formula_weight         2036.82
_chemical_melting_point          ?
_chemical_name_common            no
_chemical_name_systematic
'salt of negatively charged dimer of C70(CF3)10 with potassium cryptand[2.2.2], hexane/o-dichlorobenzene solvate'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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-2014/7
_audit_update_record
;
2018-11-16 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.127(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0950(7)
_cell_length_b                   21.5607(9)
_cell_length_c                   19.4136(6)
_cell_measurement_reflns_used    18696
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.1530
_cell_measurement_theta_min      2.1030
_cell_volume                     7987.1(5)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXD
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59182
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.100
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91559
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       block
_exptl_crystal_F_000             4101
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: o-dichlorobenzene/n-hexane'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.470
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1489
_refine_ls_number_reflns         15901
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.2082
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10903
_reflns_number_total             15901
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05847d2.cif
_cod_data_source_block           C70(CF3)10dimcryptK
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058085--7058087.cif.
;
_cod_original_formula_sum        'C103.46 H46.77 Cl0.40 F30 K N2 O6'
_cod_database_code               7058086
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.912
_shelx_estimated_absorpt_t_max   0.938
_shelx_res_checksum              85425
_shelx_hkl_checksum              55136