Calix[4]arene based dendrimersElectronic supplementary information (ESI) available: 1H NMR and UV-Vis spectra and data analysis. See http://www.rsc.org/suppdata/cc/b2/b202315f/
Szemes, Fridrich; Drew, Michael G. B.; Beer, Paul D.; Chemical Communications  (2002) 1228–; doi:10.1039/b202315f

data_7114384
_publ_section_title
;
 Calix[4]arene based dendrimersElectronic supplementary information (ESI)
 available: 1H NMR and UV-Vis spectra and data analysis. See
 http://www.rsc.org/suppdata/cc/b2/b202315f/
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              1228
_journal_paper_doi               10.1039/b202315f
_journal_year                    2002
_chemical_formula_sum            'C112 H114 N6 O34'
_chemical_formula_weight         2088.09
_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
_cell_angle_alpha                82.417(10)
_cell_angle_beta                 80.289(10)
_cell_angle_gamma                68.870(10)
_cell_formula_units_Z            2
_cell_length_a                   15.32(2)
_cell_length_b                   15.59(2)
_cell_length_c                   25.11(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5497(12)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19156
_diffrn_reflns_theta_max         26.24
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1342
_refine_ls_number_reflns         19156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.2107
_refine_ls_R_factor_gt           0.1140
_refine_ls_shift/su_max          2.649
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1767P)^2^+5.7313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2951
_refine_ls_wR_factor_ref         0.3480
_reflns_number_gt                10247
_reflns_number_total             19156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202315f.txt
_cod_data_source_block           1
_cod_original_cell_volume        5496(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114384
_hydrogen_bonds
'D-H H...A D...A D-H...A O250-H250...O350 0.82 2.04 2.78 151 O450-H450...O150 0.82 1.99 2.72 146 O650-H650...O750 0.82 1.98 2.77 162 O850-H850...O750 0.82 1.97 2.77 164 O115-H115...O175 0.82 2.05 2.81 153 O950-H950...O175 0.82 2.66 3.18 122 N154-H154...O150 0.86 2.47 3.27 155 N654-H654...O850 0.86 2.53 3.18 132'