Gram-scale synthesis and crystal structures of [8]- and [10]CPP, and the solid-state structure of C60@[10]CPP
Xia, Jianlong; Bacon, Jeffrey W.; Jasti, Ramesh; Chemical Science 3 (2012) 3018–; doi:10.1039/c2sc20719b

data_1515076
_publ_section_title
;
 Gram-scale synthesis and crystal structures of [8]- and [10]CPP, and the
 solid-state structure of C60@[10]CPP
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3018
_journal_paper_doi               10.1039/c2sc20719b
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C60 H40, C60'
_chemical_formula_sum            'C120 H40'
_chemical_formula_weight         1481.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-03-30 # Formatted by publCIF
;
_cell_angle_alpha                69.540(2)
_cell_angle_beta                 79.038(2)
_cell_angle_gamma                79.051(2)
_cell_formula_units_Z            3
_cell_length_a                   12.8737(3)
_cell_length_b                   19.0556(4)
_cell_length_c                   27.2224(6)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.546
_cell_measurement_theta_min      2.496
_cell_volume                     6087.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'OLEX2 (Dolmanov, et al. 2009)'
_computing_publication_material  'PublCIF v.1.9.5_c (IUCr)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker Proteum-R'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19873
_diffrn_reflns_theta_full        66.33
_diffrn_reflns_theta_max         66.33
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1621
_refine_ls_number_reflns         19873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0905P)^2^+5.2616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2104
_refine_ls_wR_factor_ref         0.2236
_reflns_number_gt                12766
_reflns_number_total             19873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20719b.txt
_cod_data_source_block           jxia06_0m-last
_cod_database_code               1515076