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_4123142
_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
'C120 H92 Ag2 N4 O2, 2(C4 H10 O), 2(C H Cl3), 2(F6 Sb)'
_chemical_formula_sum            'C65 H57 Ag Cl3 F6 N2 O2 Sb'
_chemical_formula_weight         1348.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.1138(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.7926(4)
_cell_length_b                   13.3933(3)
_cell_length_c                   24.5823(6)
_cell_measurement_reflns_used    48629
_cell_measurement_temperature    96
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     5784.0(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      96
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0719
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            93506
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2720.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.110
_refine_diff_density_min         -1.830
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     801
_refine_ls_number_reflns         13256
_refine_ls_number_restraints     19
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1309P)^2^+25.9089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2368
_reflns_number_gt                9885
_reflns_number_total             13256
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja5106249_si_002.cif
_cod_data_source_block           1211292
_cod_original_cell_volume        5784.0(3)
_cod_database_code               4123142