Synthesis of 1,3,5-alternate azacalix[3]pyridine[3]pyrimidine and its complexation with fullerenes via multiple p/p and CH/p interactions
Li-Xia Wang; Liang Zhao; De-Xian Wang; Mei-Xiang Wang; Chem.Commun. 47 (2011) 9690–; doi:10.1039/c1cc11514f

data_7106780
_publ_section_title
;
 Synthesis of 1,3,5-alternate azacalix[3]pyridine[3]pyrimidine and its
 complexation with fullerenes via multiple p/p and CH/p interactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              9690
_journal_paper_doi               10.1039/c1cc11514f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C126 H66 N30'
_chemical_formula_weight         2000.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   15.117(2)
_cell_length_b                   15.117(2)
_cell_length_c                   88.648(18)
_cell_measurement_reflns_used    16561
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4791
_cell_measurement_theta_min      1.3783
_cell_volume                     17544(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       114
_diffrn_reflns_limit_l_min       -114
_diffrn_reflns_number            44950
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_correction_T_min  0.9653
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             6192
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.924
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.605
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.605
_refine_ls_R_factor_all          0.1808
_refine_ls_R_factor_gt           0.1791
_refine_ls_shift/su_max          1.971
_refine_ls_shift/su_mean         0.177
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5182
_refine_ls_wR_factor_ref         0.5190
_reflns_number_gt                4462
_reflns_number_total             4471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11514f.txt
_cod_data_source_block           Py3Pm3C60
_cod_original_cell_volume        17545(5)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7106780