Fullerene nanostructures: how the oblong shape of C<sub>70</sub> forms a cocrystal with an enormous asymmetric unit and related cocrystals.
Baldauf, Lilia M.; Ghiassi, Kamran B.; Olmstead, Marilyn M.; Balch, Alan L.; Nanoscale 12 (2020) 20356–20363; doi:10.1039/d0nr05824f

data_1559146
_publ_section_title
;
 Fullerene nanostructures: how the oblong shape of C<sub>70</sub> forms a
 cocrystal with an enormous asymmetric unit and related cocrystals.
;
_journal_issue                   39
_journal_name_full               Nanoscale
_journal_page_first              20356
_journal_page_last               20363
_journal_paper_doi               10.1039/d0nr05824f
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         '6(C70),6(C7 H8)'
_chemical_formula_sum            'C77 H8'
_chemical_formula_weight         932.83
_chemical_name_common            C70.toluene
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-21 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.006(3)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   32.398(6)
_cell_length_b                   21.103(4)
_cell_length_c                   32.293(6)
_cell_measurement_reflns_used    9675
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.1
_cell_measurement_theta_min      2.3
_cell_volume                     22079(7)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'Apex2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0861
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            398191
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.735
_diffrn_reflns_theta_min         2.210
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       block
_exptl_crystal_F_000             11280
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2904
_refine_ls_number_reflns         81001
_refine_ls_number_restraints     1488
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.1167
_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^)+(0.1189P)^2^+78.6367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2747
_refine_ls_wR_factor_ref         0.2956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                60597
_reflns_number_total             81001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr05824f1.cif
_cod_data_source_block           kbg114
_cod_depositor_comments
'Adding full bibliography for 1559144--1559147.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559146
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              13891