Molecular capsule constructed by multiple hydrogen bonds: self-assembly of cavitand tetracarboxylic acid with 2-aminopyrimidine
Kobayashi, Kenji; Shirasaka, Toshiaki; Horn, Ernst; Furukawa, Naomichi; Yamaguchi, Kentaro; Sakamoto, Shigeru; Chemical Communications  (2000) 41–; doi:10.1039/a908315d

data_7110768
_publ_section_title
;
 Molecular capsule constructed by multiple hydrogen bonds: self-assembly
 of cavitand tetracarboxylic acid with 2-aminopyrimidine
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              41
_journal_paper_doi               10.1039/a908315d
_journal_year                    2000
_chemical_compound_source        'our lab.'
_chemical_formula_analytical     ' C112 H96 N12 O28 '
_chemical_formula_moiety         ' C68 H56 O16 '
_chemical_formula_structural     ' (C68 H56 O16).2(C4 H5 N3).6(C6 H5 NO2) '
_chemical_formula_sum            'C112 H96 N12 O28'
_chemical_formula_weight         2058.05
_chemical_name_common
'Capsule from Cavitand tetracarboxylic acid + 2-Aminopyrimidine'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Jul 13 13:27:35 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                107.32(4)
_cell_angle_beta                 96.18(3)
_cell_angle_gamma                79.05(5)
_cell_formula_units_Z            2
_cell_length_a                   17.79(2)
_cell_length_b                   19.78(1)
_cell_length_c                   15.047(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     4955(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    ORTEP
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      120.2
_diffrn_detector_area_resol_mean 0.004926
_diffrn_measurement_device_type  'Rigaku RAXIS-II'
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.036
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11593
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2152.00
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.68
_refine_ls_extinction_coef       0.020(1)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   4.682
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1396
_refine_ls_number_reflns         8815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.1097
_refine_ls_shift/su_max          0.4545
_refine_ls_shift/su_mean         0.0121
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                8815
_reflns_number_total             11593
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            a908315dsup1.cif
_cod_data_source_block           Host/2(2-AP)/6(PhNO2)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        ' C112 H96 N12 O28 '
_cod_database_code               7110768