Orientational variation, solvate composition and molecular flexibility in well-ordered cocrystals of the fullerene C70 with bis(ethylenedithio)tetrathiafulvalene
Kamran B. Ghiassi; Marilyn M. Olmstead; Alan L. Balch; Chem.Commun. 49 (2013) 10721–; doi:10.1039/c3cc46367b

data_7110015
_publ_section_title
;
 Orientational variation, solvate composition and molecular flexibility in
 well-ordered cocrystals of the fullerene C70 with
 bis(ethylenedithio)tetrathiafulvalene
;
_journal_name_full               Chem.Commun.
_journal_page_first              10721
_journal_paper_doi               10.1039/c3cc46367b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C70, C10 H8 S8, 0.5(C S2)'
_chemical_formula_sum            'C80.5 H8 S9'
_chemical_formula_weight         1263.41
_chemical_name_common            '2C70 2ET CS2'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.677(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.4494(16)
_cell_length_b                   21.949(3)
_cell_length_c                   40.981(6)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.4
_cell_volume                     9236(2)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            135867
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         29.248
_diffrn_reflns_theta_min         1.923
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2013)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_description       block
_exptl_crystal_F_000             5080
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.154
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1612
_refine_ls_number_reflns         25122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+6.9736P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19500
_reflns_number_total             25122
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc46367b.txt
_cod_data_source_block           14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct Methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               7110015
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.928
_shelxl_version_number           2013-2
_shelx_res_checksum              42569
_shelx_hkl_checksum              28141