Introducing Ligand-Based Hydrogen Bond Donors to a Receptor: Both Selectivity and Binding Affinity for Anion Recognition in Water Can Be Improved
Feihu Huang; Chen Cheng; Guoqiang Feng; Journal of Organic Chemistry 77 (2012) 11405–11408; doi:10.1021/jo302271t

data_4027799
_publ_section_title
;
 Introducing Ligand-Based Hydrogen Bond Donors to a Receptor: Both
 Selectivity and Binding Affinity for Anion Recognition in Water Can Be
 Improved
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              11405
_journal_page_last               11408
_journal_paper_doi               10.1021/jo302271t
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C92 H110 N30 O28 P4 Zn4'
_chemical_formula_sum            'C92 H110 N30 O28 P4 Zn4'
_chemical_formula_weight         2469.46
_chemical_name_systematic
; 
 ? 
;
_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                92.426(3)
_cell_angle_beta                 103.155(2)
_cell_angle_gamma                104.145(3)
_cell_formula_units_Z            1
_cell_length_a                   12.6347(19)
_cell_length_b                   13.4144(19)
_cell_length_c                   18.718(3)
_cell_measurement_reflns_used    3605
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.66
_cell_measurement_theta_min      2.27
_cell_volume                     2979.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8002
_diffrn_reflns_theta_full        22.85
_diffrn_reflns_theta_max         22.85
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.930
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         8002
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0693
_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^)+(0.1439P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1964
_refine_ls_wR_factor_ref         0.2155
_reflns_number_gt                5295
_reflns_number_total             8002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo302271t_si_002.cif
_cod_data_source_block           I
_cod_database_code               4027799