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_4324362
_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_moiety         '[C20 H12 Ag N2] [Cl O4] 1.5[H2 O]'
_chemical_formula_sum            'C20 H15 Ag Cl N2 O5.5'
_chemical_formula_weight         514.66
_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                112.223(1)
_cell_angle_beta                 102.814(1)
_cell_angle_gamma                106.508(1)
_cell_formula_units_Z            2
_cell_length_a                   9.920(1)
_cell_length_b                   10.875(1)
_cell_length_c                   11.678(1)
_cell_measurement_reflns_used    6889
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.974
_cell_measurement_theta_min      3.067
_cell_volume                     1038.38(17)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21794
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.8758
_exptl_absorpt_correction_T_min  0.4489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2004/1 (Bruker,2004) was used for absorption correction.
_exptl_special_details 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       Needle
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0571P)^2^+1.8189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                3528
_reflns_number_total             3745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1020059_si_002_1.cif
_cod_data_source_block           mg13
_cod_original_cell_volume        1038.4(4)
_cod_original_formula_sum        'C20 H15 Ag Cl N2 O5.50'
_cod_database_code               4324362