Energies and selectivities for anion binding as a function of host conformational preorganisation
Hoffmann, Reinhard W.; Hettche, Frank; Harms, Klaus; Chemical Communications (Cambridge, United Kingdom)  (2002) 782–783; doi:10.1039/B200605G

data_1100269
_publ_section_title
;
 Energies and selectivities for anion binding as a function of host
 conformational preorganisation
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   7
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1039/B200605G
_journal_year                    2002
_chemical_formula_moiety         'C54 H81 N9 O6,0.5(H2 O1)'
_chemical_formula_sum            'C54 H82 N9 O6.5'
_chemical_formula_weight         961.29
_chemical_name_systematic
'1,3,5-tris(4-Methyl-5-(3-(4-butylphenyl)ureido)pent-2-yl)-perhydro-1,3,5-triazin-2,4,6-trione hemihydrate'
_space_group_IT_number           1
_symmetry_cell_setting           Triclinic
_symmetry_Int_Tables_number      1
_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                103.119(12)
_cell_angle_beta                 90.298(12)
_cell_angle_gamma                102.334(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3553(8)
_cell_length_b                   15.9882(15)
_cell_length_c                   19.585(2)
_cell_measurement_temperature    193(2)
_cell_volume                     2782.6(5)
_computing_molecular_graphics    'DIAMOND 2.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXD (Sheldrick, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'STOE IPDS'
_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  0.1326
_diffrn_reflns_av_sigmaI/netI    0.3409
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34183
_diffrn_reflns_theta_full        25.91
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9775
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2.4(12)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.666
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1264
_refine_ls_number_reflns         20133
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      0.668
_refine_ls_R_factor_all          0.2217
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                5375
_reflns_number_total             20133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200605g.txt
_cod_data_source_block           ms1
_cod_database_code               1100269