Molecular recognition of planar and non-planar aromatic hydrocarbons through multipoint Ag‒π bonding in a dinuclear metallo-macrocycle
Omoto, Kenichiro; Tashiro, Shohei; Shionoya, Mitsuhiko; Chemical Science  (2019) –; doi:10.1039/C9SC02619C

data_1551916
_publ_section_title
;
 Molecular recognition of planar and non-planar aromatic hydrocarbons
 through multipoint Ag--\p bonding in a dinuclear metallo-macrocycle
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC02619C
_journal_year                    2019
_chemical_formula_moiety         'C132 H118 Ag2 Cl8 F12 N4 O2 Sb2'
_chemical_formula_sum            'C132 H118 Ag2 Cl8 F12 N4 O2 Sb2'
_chemical_formula_weight         2763.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_update_record
;
2019-04-23 deposited with the CCDC.    2019-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.0960(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   18.8596(8)
_cell_length_b                   13.4589(6)
_cell_length_c                   23.9721(11)
_cell_measurement_reflns_used    31018
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.02
_cell_volume                     6008.3(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_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  0.0485
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46007
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.027
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2788.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, Et2O'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.84
_refine_diff_density_min         -1.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     770
_refine_ls_number_reflns         10551
_refine_ls_number_restraints     203
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1153P)^2^+42.5485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2257
_reflns_number_gt                8186
_reflns_number_total             10551
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9sc02619c2.cif
_cod_data_source_block           Ag2L1-anthracene
_cod_database_code               1551916