A modular, self-assembled, separated ion pair binding system.
Turner, David R; Spencer, Elinor C; Howard, Judith A K; Tocher, Derek A; Steed, Jonathan W; Chemical communications (Cambridge, England)  (2004) 1352–1353; doi:10.1039/b402882a

data_7102679
_publ_section_title
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 A modular, self-assembled, separated ion pair binding system.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1352
_journal_page_last               1353
_journal_paper_doi               10.1039/b402882a
_journal_year                    2004
_chemical_formula_sum            'C27 H26.67 Ag F3 N6 O5.33 S'
_chemical_formula_weight         717.47
_chemical_name_common            dtag018
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.586(3)
_cell_angle_beta                 93.998(3)
_cell_angle_gamma                91.066(4)
_cell_formula_units_Z            3
_cell_length_a                   7.1774(5)
_cell_length_b                   16.7930(15)
_cell_length_c                   19.6054(18)
_cell_measurement_temperature    120(2)
_cell_volume                     2245.2(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_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      120(2)
_diffrn_detector_area_resol_mean 0.71
_diffrn_measured_fraction_theta_full 0.594
_diffrn_measured_fraction_theta_max 0.594
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7417
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.9606
_exptl_absorpt_correction_T_min  0.7931
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0045(8)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         5223
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0281P)^2^+6.8193P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                3996
_reflns_number_total             5223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b402882a.txt
_cod_data_source_block           C:\structs\JWS\Dave\dtag018\DTAG018.CIF
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102679