Self-assembly of heteroditopic calix[4]arene capsules through ion-pair recognition
Pescatori, Luca; Arduini, Arturo; Pochini, Andrea; Secchi, Andrea; Massera, Chiara; Ugozzoli, Franco; CrystEngComm 11 (2009) 239–; doi:10.1039/b816490h

data_7200487
_publ_section_title
;
 Self-assembly of heteroditopic calix[4]arene capsules through ion-pair
 recognition
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              239
_journal_paper_doi               10.1039/b816490h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C98 H108 Cl N5 O16'
_chemical_formula_weight         1647.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 102.304(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2410(8)
_cell_length_b                   25.0670(19)
_cell_length_c                   17.9160(14)
_cell_measurement_reflns_used    8623
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      2.0
_cell_volume                     4493.6(6)
_computing_data_collection       SMART
_computing_data_reduction        'SAINT (Brucker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '8.192 pixels/mm'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Brucker AXS Smart 1000'
_diffrn_measurement_method       omega-scan
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36563
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.837458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Brucker AXS SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6450
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.1049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3235
_refine_ls_wR_factor_ref         0.3624
_reflns_number_gt                3304
_reflns_number_total             6450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816490h.txt
_cod_data_source_block           dcfum
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7200487