Ionic core–shell dendrimers with a polycationic core: structural aspects and host–guest binding properties
van de Coevering, Rob; Bruijnincx, Pieter C. A.; Lutz, Martin; Spek, Anthony L.; van Koten, Gerard; Klein Gebbink, Robertus J. M.; New Journal of Chemistry 31 (2007) 1337–; doi:10.1039/b617669k

data_7052137
_publ_section_title
;
 Ionic core--shell dendrimers with a polycationic core: structural
 aspects and host--guest binding properties
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1337
_journal_paper_doi               10.1039/b617669k
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C54 H58 N2 O4 2+, 2(Br 1-)'
_chemical_formula_sum            'C54 H58 Br2 N2 O4'
_chemical_formula_weight         958.84
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :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            18
_cell_length_a                   37.1517(5)
_cell_length_b                   37.1517(5)
_cell_length_c                   19.4231(3)
_cell_measurement_reflns_used    45264
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      1.02
_cell_volume                     23217.0(6)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'HKL2000, SortAV'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33681
_diffrn_reflns_theta_full        19.94
_diffrn_reflns_theta_max         19.94
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8964
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.865
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         4799
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1232P)^2^+47.8216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1881
_reflns_number_gt                3558
_reflns_number_total             4799
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b617669k.txt
_cod_data_source_block           s2722a
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7052137