Self-assembly of guest-induced calix[4]arene nanocapsules into three-dimensional molecular architecture
Zheng, Guo-li; Li, Yin-Yan; Deng, Rui-Ping; Song, Shu-Yan; Zhang, Hong-Jie; CrystEngComm 10 (2008) 658–; doi:10.1039/b803361g

data_7202066
_publ_section_title
;
 Self-assembly of guest-induced calix[4]arene nanocapsules into
 three-dimensional molecular architecture
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              658
_journal_paper_doi               10.1039/b803361g
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C75 H83 Ag7 Cl K2 N4 O31.5'
_chemical_formula_weight         2413.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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            8
_cell_length_a                   27.1014(14)
_cell_length_b                   30.1316(15)
_cell_length_c                   19.7260(10)
_cell_measurement_temperature    293(2)
_cell_volume                     16108.4(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            81836
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_T_max  0.261
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9576
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         6.025
_refine_diff_density_min         -2.929
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         14559
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0955
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1854P)^2^+120.7176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2575
_refine_ls_wR_factor_ref         0.2874
_reflns_number_gt                10644
_reflns_number_total             14559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803361g.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pccn
_cod_original_formula_sum        'C75 H83 Ag7 Cl K2 N4 O31.50'
_cod_database_code               7202066