Polyfunctional Binding of Thymidine 5'-Triphosphate with a Synthetic Polyammonium Receptor Containing Aromatic Groups. Crystal Structure of the Nucleotide-Receptor Adduct
Carla Bazzicalupi; Andrea Bencini; Antonio Bianchi; Enrico Faggi; Claudia Giorgi; Samuele Santarelli; Barbara Valtancoli; Journal of the American Chemical Society 130 (2008) 2440–2441; doi:10.1021/ja7106977

data_4107467
_publ_section_title
;
 Polyfunctional Binding of Thymidine 5'-Triphosphate with a Synthetic
 Polyammonium Receptor Containing Aromatic Groups. Crystal Structure of
 the Nucleotide-Receptor Adduct
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2440
_journal_page_last               2441
_journal_paper_doi               10.1021/ja7106977
_journal_volume                  130
_journal_year                    2008
_chemical_absolute_configuration rm
_chemical_formula_sum            'C48 H79 N12 O26 P3'
_chemical_formula_weight         1333.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 100.310(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1882(5)
_cell_length_b                   33.022(2)
_cell_length_c                   10.3371(5)
_cell_measurement_reflns_used    1190
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.84
_cell_measurement_theta_min      3.68
_cell_volume                     3085.8(3)
_computing_cell_refinement       'CrysAlis Red - Oxford Diffraction'
_computing_data_collection       'CrysAlis CCD - Oxford Diffraction'
_computing_data_reduction        'CrysAlis Red - Oxford Diffraction'
_computing_molecular_graphics    'ORTEP-3 (Ver. 1.01\b) (Farrugia, 1997)'
_computing_publication_material  'PARST97 (Nardelli, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare 1997)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.766
_diffrn_measurement_device_type  'Xcalibur3-Oxford Diffraction'
_diffrn_measurement_method       'omega scan'
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.1772
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22139
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.84
_diffrn_reflns_theta_min         3.68
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.2 (release 07-07-2006 CrysAlis171 .NET)
(compiled Jul 10 2006,00:11:42)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.08(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         12572
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0987P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                6753
_reflns_number_total             12572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7106977-file001.cif
_cod_data_source_block           '[(H4L)TTP].12H2O'
_cod_database_code               4107467