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#$Date: 2019-11-11 23:13:13 +0200 (Mon, 11 Nov 2019) $
#$Revision: 227424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/27/1552792.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1552792
loop_
_publ_author_name
'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.'
_publ_section_title
;
 Single-Crystal X-ray Diffraction Studies of Solvated Crystals of
 C₆₀ 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       ω
_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/[σ²(Fo²)+(0.0652P)²+3.6605P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.815
_shelx_estimated_absorpt_t_max   0.955
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.36405(11) 0.70012(17) 0.29505(19) 0.0185(4) Uani 1 1 d . . .
C2 C 0.32993(11) 0.70019(17) 0.41597(19) 0.0180(4) Uani 1 1 d . . .
C3 C 0.28818(10) 0.60219(17) 0.44968(18) 0.0180(4) Uani 1 1 d . . .
C4 C 0.27894(15) 0.500000 0.3643(3) 0.0176(5) Uani 1 2 d S T P
C5 C 0.31160(15) 0.500000 0.2487(3) 0.0176(5) Uani 1 2 d S T P
C6 C 0.35501(11) 0.60256(17) 0.21342(17) 0.0178(4) Uani 1 1 d . . .
C7 C 0.42526(11) 0.56314(18) 0.15544(17) 0.0184(4) Uani 1 1 d . . .
C8 C 0.50194(11) 0.62353(18) 0.18253(17) 0.0192(4) Uani 1 1 d . . .
C9 C 0.51106(11) 0.72559(17) 0.26808(19) 0.0195(4) Uani 1 1 d . . .
C10 C 0.44385(12) 0.76351(17) 0.32309(19) 0.0195(4) Uani 1 1 d . . .
C11 C 0.45884(12) 0.80272(16) 0.4611(2) 0.0199(4) Uani 1 1 d . . .
C12 C 0.38870(11) 0.76328(16) 0.51895(19) 0.0195(4) Uani 1 1 d . . .
C13 C 0.40305(11) 0.72559(17) 0.65111(19) 0.0193(4) Uani 1 1 d . . .
C14 C 0.35967(11) 0.62353(18) 0.68658(18) 0.0192(4) Uani 1 1 d . . .
C15 C 0.30330(10) 0.56319(17) 0.58803(18) 0.0185(4) Uani 1 1 d . . .
C16 C 0.41821(11) 0.56064(18) 0.78934(18) 0.0196(4) Uani 1 1 d . . .
Cl1 Cl 0.14105(3) 0.68610(4) 0.03441(5) 0.02793(17) Uani 1 1 d . . .
Cl2 Cl 0.06652(4) 0.500000 0.18385(7) 0.02360(18) Uani 1 2 d S T P
Cl3 Cl 0.21192(6) 0.500000 -0.12153(8) 0.0427(2) Uani 1 2 d S T P
C17 C 0.1229(2) 0.5383(3) 0.0650(4) 0.0172(7) Uani 0.5 1 d . . P
C18 C 0.1556(2) 0.4554(4) -0.0014(4) 0.0202(7) Uani 0.5 1 d . . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C6 C1 C2 120.03(17) . .
C6 C1 C10 120.12(17) . .
C2 C1 C10 107.95(16) . .
C3 C2 C1 119.86(17) . .
C3 C2 C12 120.03(17) . .
C1 C2 C12 108.09(16) . .
C2 C3 C4 120.04(17) . .
C2 C3 C15 119.89(17) . .
C4 C3 C15 108.04(17) . .
C5 C4 C3 120.06(13) . .
C5 C4 C3 120.06(13) . 6_565
C3 C4 C3 108.0(2) . 6_565
C4 C5 C6 119.84(13) . .
C4 C5 C6 119.84(13) . 6_565
C6 C5 C6 108.4(2) . 6_565
C1 C6 C5 120.17(17) . .
C1 C6 C7 120.23(17) . .
C5 C6 C7 107.66(17) . .
C8 C7 C7 119.88(11) . 6_565
C8 C7 C6 119.78(18) . .
C7 C7 C6 108.15(11) 6_565 .
C7 C8 C16 120.23(18) . 2_656
C7 C8 C9 119.76(16) . .
C16 C8 C9 108.01(16) 2_656 .
C10 C9 C8 120.47(17) . .
C10 C9 C13 119.96(18) . 2_656
C8 C9 C13 107.82(16) . 2_656
C9 C10 C11 120.27(17) . .
C9 C10 C1 119.65(18) . .
C11 C10 C1 107.96(16) . .
C11 C11 C10 119.9(2) 2_656 .
C11 C11 C12 119.8(2) 2_656 .
C10 C11 C12 108.16(16) . .
C13 C12 C11 120.39(16) . .
C13 C12 C2 119.88(18) . .
C11 C12 C2 107.84(16) . .
C12 C13 C14 120.23(17) . .
C12 C13 C9 119.76(17) . 2_656
C14 C13 C9 108.01(16) . 2_656
C15 C14 C16 120.19(18) . .
C15 C14 C13 119.90(17) . .
C16 C14 C13 108.04(16) . .
C14 C15 C15 119.89(11) . 6_565
C14 C15 C3 120.06(17) . .
C15 C15 C3 107.97(11) 6_565 .
C16 C16 C14 119.92(11) 6_565 .
C16 C16 C8 119.89(11) 6_565 2_656
C14 C16 C8 108.12(17) . 2_656
C18 Cl1 C17 31.60(18) 6_565 .
C17 Cl2 C17 29.7(3) . 6_565
C18 Cl3 C18 34.1(3) . 6_565
C17 C17 C18 94.4(3) 6_565 6_565
C17 C17 C18 44.6(2) 6_565 .
C18 C17 C18 49.8(4) 6_565 .
C17 C17 Cl2 75.14(13) 6_565 .
C18 C17 Cl2 169.5(4) 6_565 .
C18 C17 Cl2 119.8(3) . .
C17 C17 Cl1 164.54(13) 6_565 .
C18 C17 Cl1 70.2(3) 6_565 .
C18 C17 Cl1 119.9(3) . .
Cl2 C17 Cl1 120.2(2) . .
C17 C18 C18 85.6(3) 6_565 6_565
C17 C18 C17 41.0(4) 6_565 .
C18 C18 C17 44.6(2) 6_565 .
C17 C18 Cl1 78.2(3) 6_565 6_565
C18 C18 Cl1 163.76(14) 6_565 6_565
C17 C18 Cl1 119.2(3) . 6_565
C17 C18 Cl3 158.5(4) 6_565 .
C18 C18 Cl3 72.95(13) 6_565 .
C17 C18 Cl3 117.6(3) . .
Cl1 C18 Cl3 123.3(2) 6_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.386(3) .
C1 C2 1.451(3) .
C1 C10 1.452(3) .
C2 C3 1.391(3) .
C2 C12 1.453(3) .
C3 C4 1.451(2) .
C3 C15 1.453(3) .
C4 C5 1.388(4) .
C5 C6 1.453(2) .
C5 C6 1.453(2) 6_565
C6 C7 1.454(2) .
C7 C8 1.393(3) .
C7 C7 1.451(4) 6_565
C8 C16 1.450(3) 2_656
C8 C9 1.451(3) .
C9 C10 1.389(3) .
C9 C13 1.455(2) 2_656
C10 C11 1.451(3) .
C11 C11 1.396(4) 2_656
C11 C12 1.451(3) .
C12 C13 1.389(3) .
C13 C14 1.449(3) .
C14 C15 1.391(3) .
C14 C16 1.448(3) .
C15 C15 1.452(4) 6_565
C16 C16 1.393(4) 6_565
Cl1 C18 1.693(4) 6_565
Cl1 C17 1.762(4) .
Cl2 C17 1.717(4) .
Cl2 C17 1.717(4) 6_565
Cl3 C18 1.747(4) .
Cl3 C18 1.747(4) 6_565
C17 C17 0.881(7) 6_565
C17 C18 0.943(5) 6_565
C17 C18 1.338(6) .
C18 C18 1.025(8) 6_565
