??-Donor, ??-donor, and anion competition in ??-complexation of alkali metal cations
Hu, Jiaxin; Barbour, Leonard J.; Gokel, George W.; Chemical Communications  (2002) 1808–; doi:10.1039/b204338f

data_7114508
_publ_section_title
;
 ??-Donor, ??-donor, and anion competition in ??-complexation of alkali
 metal cations
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1808
_journal_paper_doi               10.1039/b204338f
_journal_year                    2002
_chemical_formula_sum            'C20 H33 I K N O5'
_chemical_formula_weight         533.47
_chemical_name_systematic
;
N-2-Phenylethylaza-18-crown-6.potassium iodide
;
_space_group_IT_number           14
_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                 93.035(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2796(14)
_cell_length_b                   10.8811(10)
_cell_length_c                   14.0760(13)
_cell_measurement_temperature    173(2)
_cell_volume                     2337.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14494
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_T_max  0.7433
_exptl_absorpt_correction_T_min  0.6491
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                3868
_reflns_number_total             5157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204338f.txt
_cod_data_source_block           e:\_georg~1\jxh\jx1fc4~1\sss
_cod_database_code               7114508