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_4511668
_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         'C70, 2(C42 H66), C6 H6'
_chemical_formula_sum            'C160 H138'
_chemical_formula_weight         2060.70
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                73.832(2)
_cell_angle_beta                 83.605(2)
_cell_angle_gamma                83.898(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3072(5)
_cell_length_b                   20.3766(8)
_cell_length_c                   21.6407(8)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.732
_cell_measurement_theta_min      2.277
_cell_volume                     5583.4(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            103646
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         34.753
_diffrn_reflns_theta_min         2.003
_diffrn_source                   'ALS, Beamline 11.3.1'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       block
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.059
_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     2108
_refine_ls_number_reflns         36757
_refine_ls_number_restraints     1575
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0662
_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^)+(0.0901P)^2^+2.5992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29669
_reflns_number_total             36757
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500603c_si_001.cif
_cod_data_source_block           kbg45
_cod_depositor_comments
'Adding full bibliography for 4511668--4511669.cif.'
_cod_database_code               4511668
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2014-3
_shelx_res_checksum              33784
_shelx_hkl_checksum              66598