#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:45:59 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179346 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/43/4324364.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4324364
loop_
_publ_author_name
'Kelly J. Kilpin'
'Martin L. Gower'
'Shane G. Telfer'
'Geoffrey B. Jameson'
'James D. Crowley'
_publ_section_title
;
 Toward the Self-Assembly of Metal-Organic Nanotubes Using Metal-Metal and
 π-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         'C16 H11 Ag N3, Cl O4'
_chemical_formula_sum            'C16 H11 Ag Cl N3 O4'
_chemical_formula_weight         452.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   14.4471(10)
_cell_length_b                   13.9583(11)
_cell_length_c                   16.5272(13)
_cell_measurement_reflns_used    7948
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      32.626
_cell_measurement_theta_min      2.374
_cell_volume                     3332.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            104979
_diffrn_reflns_theta_full        32.73
_diffrn_reflns_theta_max         32.73
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_T_max  0.8503
_exptl_absorpt_correction_T_min  0.6050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         6084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0261P)²+2.0731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                4866
_reflns_number_total             6084
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic1020059_si_002_3.cif
_cod_data_source_block           m139
_cod_database_code               4324364
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C -0.42157(11) 0.34349(11) 0.30230(9) 0.0191(3) Uani 1 1 d .
H1 H -0.4821 0.3381 0.2803 0.023 Uiso 1 1 calc R
C2 C -0.34658(11) 0.33577(11) 0.25066(10) 0.0203(3) Uani 1 1 d .
H2 H -0.3558 0.3251 0.1945 0.024 Uiso 1 1 calc R
C3 C -0.25804(11) 0.34380(11) 0.28182(9) 0.0187(3) Uani 1 1 d .
H3 H -0.2055 0.3393 0.2474 0.022 Uiso 1 1 calc R
C4 C -0.32690(10) 0.36579(10) 0.41323(9) 0.0160(3) Uani 1 1 d .
H4 H -0.3200 0.3762 0.4697 0.019 Uiso 1 1 calc R
C5 C -0.24745(10) 0.35873(10) 0.36499(9) 0.0165(3) Uani 1 1 d .
C6 C -0.15742(11) 0.36331(11) 0.40080(10) 0.0194(3) Uani 1 1 d .
C7 C -0.08064(11) 0.36285(11) 0.42914(10) 0.0203(3) Uani 1 1 d .
C8 C 0.00551(11) 0.36201(11) 0.46403(10) 0.0206(3) Uani 1 1 d .
C9 C 0.08102(11) 0.36375(11) 0.49556(10) 0.0195(3) Uani 1 1 d .
C10 C 0.16793(10) 0.36982(11) 0.53624(9) 0.0168(3) Uani 1 1 d .
C11 C 0.25118(10) 0.36191(11) 0.49354(9) 0.0182(3) Uani 1 1 d .
H11 H 0.2489 0.3509 0.4369 0.022 Uiso 1 1 calc R
C12 C 0.17168(11) 0.38498(11) 0.61978(10) 0.0191(3) Uani 1 1 d .
H12 H 0.1165 0.3910 0.6506 0.023 Uiso 1 1 calc R
C13 C 0.25743(11) 0.39108(11) 0.65654(10) 0.0205(3) Uani 1 1 d .
H13 H 0.2618 0.4006 0.7133 0.025 Uiso 1 1 calc R
C14 C 0.33680(11) 0.38331(11) 0.61012(9) 0.0183(3) Uani 1 1 d .
H14 H 0.3953 0.3881 0.6360 0.022 Uiso 1 1 calc R
N1 N -0.41236(9) 0.35838(9) 0.38228(8) 0.0168(2) Uani 1 1 d .
N2 N 0.33407(9) 0.36924(9) 0.52942(8) 0.0174(2) Uani 1 1 d .
Ag1 Ag 0.460771(7) 0.364628(8) 0.455921(7) 0.01793(4) Uani 1 1 d .
O1 O 0.55561(8) 0.44464(9) 0.57740(7) 0.0242(2) Uani 1 1 d .
O2 O 0.54660(9) 0.37861(12) 0.70811(8) 0.0375(3) Uani 1 1 d .
O3 O 0.67809(9) 0.35163(10) 0.62799(9) 0.0348(3) Uani 1 1 d .
O4 O 0.65088(11) 0.50479(11) 0.68057(10) 0.0454(4) Uani 1 1 d .
Cl1 Cl 0.60789(2) 0.41986(3) 0.64910(2) 0.01959(7) Uani 1 1 d .
N100 N 0.38497(10) 0.24090(10) 0.35416(9) 0.0252(3) Uani 1 1 d .
C100 C 0.38747(11) 0.15932(12) 0.35273(9) 0.0200(3) Uani 1 1 d .
C101 C 0.39091(13) 0.05517(12) 0.35096(12) 0.0290(4) Uani 1 1 d .
H10A H 0.3280 0.0296 0.3459 0.043 Uiso 1 1 calc R
H10B H 0.4190 0.0315 0.4011 0.043 Uiso 1 1 calc R
H10C H 0.4281 0.0342 0.3046 0.043 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
N1 C1 C2 122.76(14) .
N1 C1 H1 118.6 .
C2 C1 H1 118.6 .
C1 C2 C3 119.21(15) .
C1 C2 H2 120.4 .
C3 C2 H2 120.4 .
C2 C3 C5 118.63(14) .
C2 C3 H3 120.7 .
C5 C3 H3 120.7 .
N1 C4 C5 122.14(14) .
N1 C4 H4 118.9 .
C5 C4 H4 118.9 .
C3 C5 C4 118.69(14) .
C3 C5 C6 120.85(14) .
C4 C5 C6 120.42(14) .
C7 C6 C5 176.73(18) .
C6 C7 C8 178.03(18) .
C9 C8 C7 178.21(18) .
C8 C9 C10 176.55(17) .
C12 C10 C11 118.48(14) .
C12 C10 C9 120.56(14) .
C11 C10 C9 120.95(14) .
N2 C11 C10 122.62(14) .
N2 C11 H11 118.7 .
C10 C11 H11 118.7 .
C13 C12 C10 118.57(14) .
C13 C12 H12 120.7 .
C10 C12 H12 120.7 .
C12 C13 C14 119.61(14) .
C12 C13 H13 120.2 .
C14 C13 H13 120.2 .
N2 C14 C13 122.37(14) .
N2 C14 H14 118.8 .
C13 C14 H14 118.8 .
C4 N1 C1 118.57(13) .
C4 N1 Ag1 123.55(10) 1_455
C1 N1 Ag1 117.85(10) 1_455
C11 N2 C14 118.34(13) .
C11 N2 Ag1 119.83(10) .
C14 N2 Ag1 121.77(10) .
N2 Ag1 N1 179.41(5) 1_655
O3 Cl1 O4 109.30(9) .
O3 Cl1 O2 109.55(9) .
O4 Cl1 O2 110.57(10) .
O3 Cl1 O1 109.18(8) .
O4 Cl1 O1 108.96(8) .
O2 Cl1 O1 109.25(7) .
N100 C100 C101 179.9(2) .
C100 C101 H10A 109.5 .
C100 C101 H10B 109.5 .
H10A C101 H10B 109.5 .
C100 C101 H10C 109.5 .
H10A C101 H10C 109.5 .
H10B C101 H10C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.345(2) .
C1 C2 1.383(2) .
C1 H1 0.9500 .
C2 C3 1.383(2) .
C2 H2 0.9500 .
C3 C5 1.399(2) .
C3 H3 0.9500 .
C4 N1 1.3405(19) .
C4 C5 1.401(2) .
C4 H4 0.9500 .
C5 C6 1.430(2) .
C6 C7 1.204(2) .
C7 C8 1.372(2) .
C8 C9 1.209(2) .
C9 C10 1.427(2) .
C10 C12 1.398(2) .
C10 C11 1.399(2) .
C11 N2 1.340(2) .
C11 H11 0.9500 .
C12 C13 1.382(2) .
C12 H12 0.9500 .
C13 C14 1.384(2) .
C13 H13 0.9500 .
C14 N2 1.3487(19) .
C14 H14 0.9500 .
N1 Ag1 2.2019(13) 1_455
N2 Ag1 2.1978(13) .
Ag1 N1 2.2019(13) 1_655
O1 Cl1 1.4471(11) .
O2 Cl1 1.4376(13) .
O3 Cl1 1.4342(13) .
O4 Cl1 1.4359(14) .
N100 C100 1.140(2) .
C100 C101 1.455(2) .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
