Multipoint Recognition of Ditopic Aromatic Guest Molecules via Ag-π Interactions within a Dimetal Macrocycle.
Omoto, Kenichiro; Tashiro, Shohei; Kuritani, Masumi; Shionoya, Mitsuhiko; Journal of the American Chemical Society  (2014) 141216134140000–; doi:10.1021/ja5106249

data_4123139
_publ_section_title
;
 Multipoint Recognition of Ditopic Aromatic Guest Molecules via Ag-\p
 Interactions within a Dimetal Macrocycle.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141216134140000
_journal_paper_doi               10.1021/ja5106249
_journal_year                    2014
_chemical_formula_moiety
'C104 H80 Ag2 N4 O4, C112 H96 Ag2 N4 O4, 4(F6 Sb), 8.28(C H Cl3), 6.7(H2 O)'
_chemical_formula_sum
'C224.28 H197.68 Ag4 Cl24.85 F24 N8 O14.7 Sb4'
_chemical_formula_weight         5478.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                92.3790(10)
_cell_angle_beta                 90.2280(10)
_cell_angle_gamma                105.3960(10)
_cell_formula_units_Z            1
_cell_length_a                   12.4086(6)
_cell_length_b                   22.2413(9)
_cell_length_c                   23.7368(10)
_cell_measurement_reflns_used    28484
_cell_measurement_temperature    113
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      3.00
_cell_volume                     6309.7(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50534
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        25.350
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.004
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2730.01
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.73
_refine_diff_density_min         -1.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         22741
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1502P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2675
_reflns_number_gt                13521
_reflns_number_total             22741
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja5106249_si_006.cif
_cod_data_source_block           Ag2L1
_cod_database_code               4123139