Cocrystallization of C60or C70with the Bowl-Shaped Hydrocarbon Hexakis[(E)-3,3-dimethyl-1-butenyl]benzene To Form Chains of Clamshell Assemblies
Ghiassi, Kamran B.; Chen, Susanne Y.; Prinz, Peter; de Meijere, Armin; Olmstead, Marilyn M.; Balch, Alan L.; Crystal Growth & Design 14 (2014) 4005–; doi:10.1021/cg500603c

data_4511669
_publ_section_title
;
 Cocrystallization of C60or C70with the Bowl-Shaped Hydrocarbon
 Hexakis[(E)-3,3-dimethyl-1-butenyl]benzene To Form Chains of Clamshell
 Assemblies
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4005
_journal_paper_doi               10.1021/cg500603c
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety
;
C60, 2(C42 H66), 0.94(C6 H6), 0.06(C S2)
;
_chemical_formula_sum            'C149.7 H137.64 S0.12'
_chemical_formula_weight         1940.48
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 94.194(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6166(6)
_cell_length_b                   32.4939(14)
_cell_length_c                   22.8644(9)
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.755
_cell_measurement_theta_min      2.693
_cell_volume                     10830.4(8)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            199599
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         34.766
_diffrn_reflns_theta_min         1.189
_diffrn_source                   'ALS, Beamline 11.3.1'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       block
_exptl_crystal_F_000             4151
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1426
_refine_ls_number_reflns         36132
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0806P)^2^+5.0403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28530
_reflns_number_total             36132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500603c_si_002.cif
_cod_data_source_block           kbg44
_cod_depositor_comments
'Adding full bibliography for 4511668--4511669.cif.'
_cod_original_formula_sum        'C149.70 H137.64 S0.12'
_cod_database_code               4511669
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2014-3
_shelx_res_checksum              29583
_shelx_hkl_checksum              4552