Toward the Self-Assembly of Metal-Organic Nanotubes Using Metal-Metal and π-Stacking Interactions: Bis(pyridylethynyl) Silver(I) Metallo-macrocycles and Coordination Polymers
Kelly J. Kilpin; Martin L. Gower; Shane G. Telfer; Geoffrey B. Jameson; James D. Crowley; Inorganic Chemistry 50 (2011) 1123–1134; doi:10.1021/ic1020059

data_4324366
_publ_section_title
;
 Toward the Self-Assembly of Metal-Organic Nanotubes Using Metal-Metal and
 \p-Stacking Interactions: Bis(pyridylethynyl) Silver(I)
 Metallo-macrocycles and Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1123
_journal_page_last               1134
_journal_paper_doi               10.1021/ic1020059
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C76 H48 Ag2 F12 N6.67 Sb2'
_chemical_formula_weight         1741.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           66
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9114(17)
_cell_length_b                   22.3632(17)
_cell_length_c                   11.9153(8)
_cell_measurement_reflns_used    1542
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      62.3
_cell_measurement_theta_min      10.1
_cell_volume                     3440.4(6)
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'Rigaku VariMax-HF Confocal Optical System'
_diffrn_radiation_source         'Rigaku MM007 rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22241
_diffrn_reflns_theta_full        62.35
_diffrn_reflns_theta_max         62.35
_diffrn_reflns_theta_min         10.14
_exptl_absorpt_coefficient_mu    11.359
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       block
_exptl_crystal_F_000             1709
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.004
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.00025(14)
_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   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         1542
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1226P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.1955
_reflns_number_gt                1019
_reflns_number_total             1542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1020059_si_002_5.cif
_cod_data_source_block           kk136_cccm
_cod_database_code               4324366