Co-crystals of tetrabenzoquadrannulene and C60: application of the sphere in a cone model
Benjamin T. King; Marilyn M. Olmstead; Kim K. Baldridge; Bharat Kumar; Alan L. Balch; Jafar Attar Gharamaleki; Chem.Commun. 48 (2012) 9882–; doi:10.1039/c2cc34472f

data_7108387
_publ_section_title
;
 Co-crystals of tetrabenzoquadrannulene and C60: application of the sphere
 in a cone model
;
_journal_name_full               Chem.Commun.
_journal_page_first              9882
_journal_paper_doi               10.1039/c2cc34472f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'2(C60), 2(C44 H48 Si4), 1.25(C7 H8), 0.75(C6 H6)'
_chemical_formula_sum            'C221.25 H110.5 Si8'
_chemical_formula_weight         2993.32
_chemical_name_common            2TMS4-TBQ.2C60.1.25toluene.0.75benzene
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.4567(12)
_cell_length_b                   13.2186(4)
_cell_length_c                   26.4512(7)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.5
_cell_volume                     14145.6(7)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'Apex2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 ApexII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  silicon(111)
_diffrn_radiation_source         'beamline 11.3.1 ALS'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            118042
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate-like needle'
_exptl_crystal_F_000             6200
_exptl_crystal_size_max          0.031
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.33(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1603
_refine_ls_number_reflns         26045
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1432P)^2^+25.3834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.2522
_reflns_number_gt                21177
_reflns_number_total             26045
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cc34472f.txt
_cod_data_source_block           mn2076
_cod_original_formula_sum        'C221.25 H110.50 Si8'
_cod_database_code               7108387