Selective Recognition of an Alkali Halide Contact Ion-Pair
Joseph M. Mahoney; Alicia M. Beatty; Bradley D. Smith; Journal of the American Chemical Society 123 (2001) 5847–5848; doi:10.1021/ja0156082

data_4115582
_publ_section_title
;
 Selective Recognition of an Alkali Halide Contact Ion-Pair
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5847
_journal_page_last               5848
_journal_paper_doi               10.1021/ja0156082
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C38.6 H56.2 N4 O8.4'
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_chemical_name_systematic
;
  ?
;
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_atom_sites_solution_hydrogens   'difmap, except methyl H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.4344(9)
_cell_length_b                   27.089(3)
_cell_length_c                   30.133(3)
_cell_measurement_temperature    170(2)
_cell_volume                     7701.0(14)
_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      170(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1701
_diffrn_reflns_av_sigmaI/netI    0.1513
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36567
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         1.50
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_exptl_absorpt_correction_T_min  0.9630
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
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_exptl_crystal_size_max          0.44
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_refine_diff_density_min         -0.310
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1753
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_refine_ls_shift/su_max          0.813
_refine_ls_shift/su_mean         0.041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0156082_1.cif
_cod_data_source_block           compound_2
_cod_original_cell_volume        7700.9(13)
_cod_original_formula_sum        'C38.60 H56.20 N4 O8.40'
_cod_database_code               4115582