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_1552789
_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_sum            'C65 H12'
_chemical_formula_weight         792.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.149(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.974(3)
_cell_length_b                   31.629(9)
_cell_length_c                   10.014(3)
_cell_measurement_temperature    90(2)
_cell_volume                     3159.1(16)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18082
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.407
_exptl_absorpt_coefficient_mu    0.096
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 3699 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -2.8(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8986
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0674P)^2^+0.1890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_full    0.915
_reflns_Friedel_fraction_max     0.867
_reflns_number_gt                8576
_reflns_number_total             8986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp8b08740_si_003.cif
_cod_data_source_block           mr01
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1552789
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              88961
_shelx_hkl_checksum              66599