Pyridinium CH...anion and pi-stacking interactions in modular tripodal anion binding hosts: ATP binding and solid-state chiral induction.
Belcher, Warwick J.; Fabre, Muriel; Farhan, Tamer; Steed, Jonathan W.; Organic & biomolecular chemistry 4 (2006) 781–786; doi:10.1039/b516027h

data_7150410
_publ_section_title
;
 Pyridinium CH...anion and pi-stacking interactions in modular tripodal
 anion binding hosts: ATP binding and solid-state chiral induction.
;
_journal_issue                   5
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              781
_journal_page_last               786
_journal_paper_doi               10.1039/b516027h
_journal_volume                  4
_journal_year                    2006
_chemical_formula_sum            'C45 H53 F18 N6 O4 P3'
_chemical_formula_weight         1176.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.413(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1149(15)
_cell_length_b                   30.678(3)
_cell_length_c                   15.2165(19)
_cell_measurement_temperature    120(2)
_cell_volume                     5188.4(11)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Xseed (barbour, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.854
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '0.5 deg \q & \w 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  0.1699
_diffrn_reflns_av_sigmaI/netI    0.2463
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17021
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.9776
_exptl_absorpt_correction_T_min  0.9558
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Otwinowski & Minor, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0023(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         8705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.2538
_refine_ls_R_factor_gt           0.1203
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1728P)^2^+3.5136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2790
_refine_ls_wR_factor_ref         0.3550
_reflns_number_gt                3577
_reflns_number_total             8705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516027h.txt
_cod_data_source_block           tf392a
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7150410