Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C<sub>60</sub> Reveal the Intermolecular Interactions between the Component Molecules.
Chancellor, Christopher J.; Bowles, Faye L.; Franco, Jimmy U.; Pham, David M.; Rivera, Melissa; Sarina, Evan A.; Ghiassi, Kamran B.; Balch, Alan L.; Olmstead, Marilyn M.; The journal of physical chemistry. A 122 (2018) 9626–9636; doi:10.1021/acs.jpca.8b08740

data_1552788
_publ_section_title
;
 Single-Crystal X-ray Diffraction Studies of Solvated Crystals of
 C<sub>60</sub> Reveal the Intermolecular Interactions between the
 Component Molecules.
;
_journal_issue                   50
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              9626
_journal_page_last               9636
_journal_paper_doi               10.1021/acs.jpca.8b08740
_journal_volume                  122
_journal_year                    2018
_chemical_formula_moiety         'C60, C6 H5 Cl'
_chemical_formula_sum            'C66 H5 Cl'
_chemical_formula_weight         833.15
_chemical_name_common            '[60]fullerene chlorobenzene solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                110.978(2)
_cell_angle_beta                 102.503(2)
_cell_angle_gamma                102.420(2)
_cell_formula_units_Z            4
_cell_length_a                   10.1582(16)
_cell_length_b                   19.167(3)
_cell_length_c                   19.192(3)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      32.722
_cell_measurement_theta_min      2.79
_cell_volume                     3226.1(9)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'Apex2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (bruker, 2009)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXD-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40615
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.522
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.9977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.013
_exptl_crystal_size_mid          0.011
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1226
_refine_ls_number_reflns         14760
_refine_ls_number_restraints     546
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+2.1787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13674
_reflns_number_total             14760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp8b08740_si_004.cif
_cod_data_source_block           fb15
_cod_database_code               1552788
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              48042
_shelx_hkl_checksum              87752