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_1552792
_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, 2(C2 Cl4)'
_chemical_formula_sum            'C64 Cl8'
_chemical_formula_weight         1052.24
_chemical_name_common            C60.2tetrachloroethene
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 102.0260(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.0981(12)
_cell_length_b                   11.4891(9)
_cell_length_c                   10.2043(8)
_cell_measurement_reflns_used    5291
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     1845.9(2)
_computing_cell_refinement       'SAINT (Bruker v8.38A, 2017)'
_computing_data_collection       'Apex2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker v8.38A, 2017)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS, (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 ApexII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10499
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         2.587
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_description       shard
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0652P)^2^+3.6605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2000
_reflns_number_total             2223
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp8b08740_si_006.cif
_cod_data_source_block           juf59
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1552792
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.815
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              6273
_shelx_hkl_checksum              59739