Hydrogen-bond driven assembly of a molecular capsule facilitated by supramolecular chelation
Christer B. Aakeroy; Arbin Rajbanshi; John Desper; Chem.Commun. 47 (2011) 11411–; doi:10.1039/c1cc14124d

data_7106955
_publ_section_title
;
 Hydrogen-bond driven assembly of a molecular capsule facilitated by
 supramolecular chelation
;
_journal_name_full               Chem.Commun.
_journal_page_first              11411
_journal_paper_doi               10.1039/c1cc14124d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
;
(C88 H88 N8 O12) (C7 H8)0.7 (C2 H5 O1)3.4 (C1 H3 O1)0.9 ( O1)0.5
;
_chemical_formula_sum            'C100.6 H113.3 N8 O16.8'
_chemical_formula_weight         1703.29
_chemical_name_common
'AR-AI-11 pentyl (6-acetylamino-3-pyridyl)ethynyl cavitand'
_chemical_name_systematic
;
AR-AI-11 pentyl (6-acetylamino-3-pyridyl)ethynyl cavitand
;
_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                109.733(3)
_cell_angle_beta                 96.094(3)
_cell_angle_gamma                93.890(3)
_cell_formula_units_Z            2
_cell_length_a                   14.7722(7)
_cell_length_b                   15.9370(8)
_cell_length_c                   22.1716(11)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.20
_cell_volume                     4855.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            99701
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1815
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.806
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1136
_refine_ls_number_reflns         23980
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.831
_refine_ls_R_factor_all          0.1804
_refine_ls_R_factor_gt           0.1055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2969
_refine_ls_wR_factor_ref         0.3241
_reflns_number_gt                12858
_reflns_number_total             23980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14124d.txt
_cod_data_source_block           ar0712m_4
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C100.60 H113.30 N8 O16.80'
_cod_database_code               7106955