??-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_7114509
_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            'C44 H49 B Cl4 K N O5'
_chemical_formula_weight         863.55
_chemical_name_systematic
;
N-2-Phenylethylaza-18-crown-6.potassium tetra(4-chlorophenyl)borate
;
_space_group_IT_number           14
_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                 91.629(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0216(17)
_cell_length_b                   13.3313(14)
_cell_length_c                   20.516(2)
_cell_measurement_temperature    173(2)
_cell_volume                     4380.2(8)
_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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27030
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.9045
_exptl_absorpt_correction_T_min  0.8699
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.8439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                5270
_reflns_number_total             9632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204338f.txt
_cod_data_source_block           e:\_georg~1\jxh\jx0fc4~1\sad
_cod_original_cell_volume        4380.1(8)
_cod_database_code               7114509