Sodium cation complexation behavior of the heteroaromatic sidechains of histidine and tryptophan
Hu, Jiaxin; Barbour, Leonard J.; Ferdani, Riccardo; Gokel, George W.; Chemical Communications  (2002) 1810–; doi:10.1039/b204321c

data_7114497
_publ_section_title
;
 Sodium cation complexation behavior of the heteroaromatic sidechains of
 histidine and tryptophan
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1810
_journal_paper_doi               10.1039/b204321c
_journal_year                    2002
_chemical_formula_sum            'C39 H47 B N3 Na O4'
_chemical_formula_weight         655.60
_chemical_name_systematic
'N-(2-(2-histidinyl)ethyl)aza-15-crown-5.sodium tetraphenylborate'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.6901(13)
_cell_length_b                   18.9528(18)
_cell_length_c                   27.676(3)
_cell_measurement_temperature    173(2)
_cell_volume                     7181.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1009
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43387
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9784
_exptl_absorpt_correction_T_min  0.9741
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+4.0032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                4457
_reflns_number_total             7934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204321c.txt
_cod_data_source_block           e:\_georg~1\jxh\jxf8d4~1\sad
_cod_original_cell_volume        7180.9(12)
_cod_database_code               7114497