??-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_7114507
_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            'C23 H40 F6 K N2 O5 P'
_chemical_formula_weight         608.64
_chemical_name_common            JXH-I-080
_chemical_name_systematic
;
N-(2-Phenylethyl)-N'-2-methoxyethyl-diaza-18-crown-6.potassium 
hexafluorophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.813(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.989(3)
_cell_length_b                   22.393(7)
_cell_length_c                   14.259(5)
_cell_measurement_temperature    173(2)
_cell_volume                     2836.3(16)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       '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  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17761
_diffrn_reflns_theta_full        27.19
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.9390
_exptl_absorpt_correction_T_min  0.9104
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0697P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                4028
_reflns_number_total             6242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204338f.txt
_cod_data_source_block           E:\_George_Gokel\JXH\JXH-I-080\JXH-I-080.CIF
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7114507