Self-assembling resorcinarene capsules: solid and gas phase studies on encapsulation of small alkyl ammonium cations
Mansikkamäki, Heidi; Nissinen, Maija; Schalley, Christoph A.; Rissanen, Kari; New Journal of Chemistry 27 (2003) 88–; doi:10.1039/b207875a

data_7052529
_publ_section_title
;
 Self-assembling resorcinarene capsules: solid and gas phase studies on
 encapsulation of small alkyl ammonium cations
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              88
_journal_paper_doi               10.1039/b207875a
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C90 H131 Br N O20.5'
_chemical_formula_weight         1634.87
_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                105.8011(6)
_cell_angle_beta                 90.7846(7)
_cell_angle_gamma                118.409(1)
_cell_formula_units_Z            1
_cell_length_a                   13.2301(2)
_cell_length_b                   13.5456(3)
_cell_length_c                   14.7790(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2209.22(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0942
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12471
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.8562
_exptl_absorpt_correction_T_min  0.8147
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             877
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7769
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0722
_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^)+(0.0927P)^2^+4.4574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.2059
_reflns_number_gt                5162
_reflns_number_total             7769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207875a.txt
_cod_data_source_block           5(3)2Br4MeOH0.5H2O
_cod_original_cell_volume        2209.23(8)
_cod_original_formula_sum        'C90 H131 Br N O20.50'
_cod_database_code               7052529