Molecular Recognition of Trigonal Oxyanions Using a Ditopic Salt Receptor: Evidence for Anisotropic Shielding Surface around Nitrate Anion
Joseph M. Mahoney; Kenneth A. Stucker; Hua Jiang; Ian Carmichael; Nicole R. Brinkmann; Alicia M. Beatty; Bruce C. Noll; Bradley D. Smith; Journal of the American Chemical Society 127 (2005) 2922–2928; doi:10.1021/ja0440295

data_4111494
_publ_contact_author_email       Smith.115@nd.edu
_publ_section_title
;
 Molecular Recognition of Trigonal Oxyanions Using a Ditopic Salt
 Receptor: Evidence for Anisotropic Shielding Surface around Nitrate Anion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2922
_journal_page_last               2928
_journal_paper_doi               10.1021/ja0440295
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C41.2 H56.4 N5 Na O10.6'
_chemical_formula_weight         814.30
_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, except difmap for amide hydrogens'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.5520(10)
_cell_angle_beta                 74.5320(10)
_cell_angle_gamma                73.8060(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2057(6)
_cell_length_b                   13.2493(7)
_cell_length_c                   13.4351(7)
_cell_measurement_reflns_used    7551
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.52
_cell_volume                     2128.34(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23457
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9147
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       prism
_exptl_crystal_F_000             869
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         10576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0723
_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^)+(0.1260P)^2^+0.7237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2233
_reflns_number_gt                7395
_reflns_number_total             10576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0440295si20041011_035508.cif
_cod_data_source_block           C41.20H56.40N5NaO10.60
_cod_original_formula_sum        'C41.20 H56.40 N5 Na O10.60'
_cod_database_code               4111494