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#$Date: 2016-03-23 15:45:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179346 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/43/4324365.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_4324365
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, F6 Sb, C2 H3 N'
_chemical_formula_sum            'C18 H14 Ag F6 N4 Sb'
_chemical_formula_weight         629.95
_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                92.43(2)
_cell_angle_beta                 98.992(11)
_cell_angle_gamma                92.46(3)
_cell_formula_units_Z            2
_cell_length_a                   7.623(5)
_cell_length_b                   11.505(6)
_cell_length_c                   12.375(9)
_cell_measurement_reflns_used    2231
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      21.201
_cell_measurement_theta_min      2.947
_cell_volume                     1069.7(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_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            13541
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.241
_exptl_absorpt_correction_T_max  0.8773
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   colourless
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_description       irregular
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.435
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0649
_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/[σ²(Fo²)+(0.1166P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1856
_reflns_number_gt                2529
_reflns_number_total             3669
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic1020059_si_002_4.cif
_cod_data_source_block           kk158
_cod_database_code               4324365
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.4614(12) -0.7104(8) 0.7421(9) 0.036(2) Uani 1 1 d .
H1 H 0.5212 -0.7681 0.7068 0.043 Uiso 1 1 calc R
C2 C 0.3640(15) -0.6344(10) 0.6786(10) 0.048(3) Uani 1 1 d .
H2 H 0.3589 -0.6383 0.6014 0.058 Uiso 1 1 calc R
C3 C 0.2720(14) -0.5509(9) 0.7293(10) 0.043(3) Uani 1 1 d .
H3 H 0.1995 -0.4990 0.6868 0.051 Uiso 1 1 calc R
C4 C 0.3915(12) -0.6270(8) 0.9001(8) 0.032(2) Uani 1 1 d .
H4 H 0.4011 -0.6249 0.9776 0.038 Uiso 1 1 calc R
C5 C 0.2883(12) -0.5447(7) 0.8431(8) 0.027(2) Uani 1 1 d .
C6 C 0.2033(13) -0.4623(8) 0.9013(8) 0.033(2) Uani 1 1 d .
C7 C 0.1308(12) -0.3884(8) 0.9493(9) 0.033(2) Uani 1 1 d .
C8 C 0.0476(12) -0.3064(8) 1.0027(8) 0.029(2) Uani 1 1 d .
C9 C -0.0221(12) -0.2308(8) 1.0468(8) 0.031(2) Uani 1 1 d .
C10 C -0.1056(11) -0.1382(8) 1.0917(8) 0.027(2) Uani 1 1 d .
C11 C -0.1953(11) -0.0578(8) 1.0232(9) 0.031(2) Uani 1 1 d .
H11 H -0.2009 -0.0700 0.9463 0.037 Uiso 1 1 calc R
C12 C -0.1009(13) -0.1180(9) 1.2057(9) 0.038(2) Uani 1 1 d .
H12 H -0.0422 -0.1696 1.2556 0.046 Uiso 1 1 calc R
C13 C -0.1825(13) -0.0222(9) 1.2445(9) 0.037(2) Uani 1 1 d .
H13 H -0.1812 -0.0080 1.3208 0.045 Uiso 1 1 calc R
C14 C -0.2656(12) 0.0519(8) 1.1695(8) 0.034(2) Uani 1 1 d .
H14 H -0.3196 0.1179 1.1962 0.041 Uiso 1 1 calc R
N1 N 0.4771(10) -0.7080(6) 0.8518(7) 0.0318(19) Uani 1 1 d .
N2 N -0.2732(9) 0.0347(6) 1.0601(7) 0.0286(18) Uani 1 1 d .
Ag1 Ag 0.61144(10) -0.84325(6) 0.94338(7) 0.0374(3) Uani 1 1 d .
F1 F 0.3421(10) -0.3942(7) 0.5227(5) 0.066(2) Uani 1 1 d .
F2 F 0.1375(9) -0.3222(6) 0.3481(5) 0.0594(19) Uani 1 1 d .
F3 F 0.0298(13) -0.1563(7) 0.4668(6) 0.094(3) Uani 1 1 d .
F4 F 0.2249(19) -0.2330(10) 0.6400(6) 0.161(6) Uani 1 1 d .
F5 F -0.0049(12) -0.3714(9) 0.5253(10) 0.122(4) Uani 1 1 d .
F6 F 0.3732(13) -0.1836(8) 0.4621(8) 0.103(3) Uani 1 1 d .
Sb1 Sb 0.18195(10) -0.27673(5) 0.49569(5) 0.0355(3) Uani 1 1 d .
C100 C -0.3505(14) -0.3359(9) 0.7846(9) 0.036(2) Uani 1 1 d .
C101 C -0.2677(16) -0.4139(12) 0.7167(10) 0.060(3) Uani 1 1 d .
H10A H -0.2637 -0.4909 0.7476 0.091 Uiso 1 1 calc R
H10B H -0.1465 -0.3839 0.7136 0.091 Uiso 1 1 calc R
H10C H -0.3365 -0.4201 0.6427 0.091 Uiso 1 1 calc R
N100 N -0.4166(13) -0.2742(8) 0.8402(9) 0.053(3) Uani 1 1 d .
C200 C 0.6939(14) -1.0199(9) 0.7027(10) 0.042(3) Uani 1 1 d .
C201 C 0.7378(18) -1.0922(10) 0.6107(11) 0.065(4) Uani 1 1 d .
H20A H 0.8457 -1.1335 0.6351 0.098 Uiso 1 1 calc R
H20B H 0.7579 -1.0425 0.5510 0.098 Uiso 1 1 calc R
H20C H 0.6391 -1.1490 0.5847 0.098 Uiso 1 1 calc R
N200 N 0.6631(12) -0.9678(7) 0.7732(8) 0.041(2) Uani 1 1 d .
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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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_1
_geom_angle_site_symmetry_3
N1 C1 C2 123.5(10) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 118.8(11) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C5 C3 C2 119.0(10) . .
C5 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
N1 C4 C5 123.7(9) . .
N1 C4 H4 118.1 . .
C5 C4 H4 118.1 . .
C3 C5 C4 117.3(9) . .
C3 C5 C6 123.0(9) . .
C4 C5 C6 119.6(9) . .
C7 C6 C5 177.9(11) . .
C6 C7 C8 179.2(11) . .
C9 C8 C7 177.0(11) . .
C8 C9 C10 176.0(11) . .
C9 C10 C11 120.3(9) . .
C9 C10 C12 123.0(9) . .
C11 C10 C12 116.6(9) . .
N2 C11 C10 123.8(10) . .
N2 C11 H11 118.1 . .
C10 C11 H11 118.1 . .
C13 C12 C10 119.8(9) . .
C13 C12 H12 120.1 . .
C10 C12 H12 120.1 . .
C14 C13 C12 118.6(10) . .
C14 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
N2 C14 C13 123.0(9) . .
N2 C14 H14 118.5 . .
C13 C14 H14 118.5 . .
C4 N1 C1 117.5(8) . .
C4 N1 Ag1 121.6(7) . .
C1 N1 Ag1 120.5(6) . .
C11 N2 C14 118.2(8) . .
C11 N2 Ag1 118.8(7) . 1_465
C14 N2 Ag1 122.9(6) . 1_465
N1 Ag1 N2 169.7(3) . 1_645
N1 Ag1 N200 95.5(3) . .
N2 Ag1 N200 94.5(3) 1_645 .
F4 Sb1 F5 87.6(6) . .
F4 Sb1 F2 179.7(5) . .
F5 Sb1 F2 92.1(5) . .
F4 Sb1 F3 91.2(4) . .
F5 Sb1 F3 90.1(4) . .
F2 Sb1 F3 88.9(3) . .
F4 Sb1 F1 89.2(4) . .
F5 Sb1 F1 92.2(4) . .
F2 Sb1 F1 90.7(3) . .
F3 Sb1 F1 177.7(4) . .
F4 Sb1 F6 93.9(6) . .
F5 Sb1 F6 178.3(5) . .
F2 Sb1 F6 86.4(4) . .
F3 Sb1 F6 90.7(4) . .
F1 Sb1 F6 87.0(4) . .
N100 C100 C101 179.1(13) . .
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 . .
N200 C200 C201 178.2(13) . .
C200 C201 H20A 109.5 . .
C200 C201 H20B 109.5 . .
H20A C201 H20B 109.5 . .
C200 C201 H20C 109.5 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
C200 N200 Ag1 176.5(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.343(13) .
C1 C2 1.365(14) .
C1 H1 0.9500 .
C2 C3 1.398(15) .
C2 H2 0.9500 .
C3 C5 1.392(14) .
C3 H3 0.9500 .
C4 N1 1.334(12) .
C4 C5 1.399(13) .
C4 H4 0.9500 .
C5 C6 1.407(13) .
C6 C7 1.217(13) .
C7 C8 1.363(14) .
C8 C9 1.195(13) .
C9 C10 1.403(13) .
C10 C11 1.407(13) .
C10 C12 1.414(14) .
C11 N2 1.338(11) .
C11 H11 0.9500 .
C12 C13 1.392(15) .
C12 H12 0.9500 .
C13 C14 1.385(14) .
C13 H13 0.9500 .
C14 N2 1.352(12) .
C14 H14 0.9500 .
N1 Ag1 2.162(8) .
N2 Ag1 2.171(8) 1_465
Ag1 N2 2.171(8) 1_645
Ag1 N200 2.588(9) .
F1 Sb1 1.866(7) .
F2 Sb1 1.854(6) .
F3 Sb1 1.856(7) .
F4 Sb1 1.810(8) .
F5 Sb1 1.847(8) .
F6 Sb1 1.881(8) .
C100 N100 1.152(13) .
C100 C101 1.435(16) .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C200 N200 1.098(13) .
C200 C201 1.472(16) .
C201 H20A 0.9800 .
C201 H20B 0.9800 .
C201 H20C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -1.4(16) . .
C1 C2 C3 C5 2.6(16) . .
C2 C3 C5 C4 -2.6(14) . .
C2 C3 C5 C6 178.9(9) . .
N1 C4 C5 C3 1.6(14) . .
N1 C4 C5 C6 -179.9(9) . .
C3 C5 C6 C7 -39(30) . .
C4 C5 C6 C7 143(29) . .
C5 C6 C7 C8 119(78) . .
C6 C7 C8 C9 -130(78) . .
C7 C8 C9 C10 35(33) . .
C8 C9 C10 C11 12(15) . .
C8 C9 C10 C12 -166(14) . .
C9 C10 C11 N2 -177.8(8) . .
C12 C10 C11 N2 0.4(13) . .
C9 C10 C12 C13 178.1(9) . .
C11 C10 C12 C13 -0.1(13) . .
C10 C12 C13 C14 -0.6(15) . .
C12 C13 C14 N2 1.0(15) . .
C5 C4 N1 C1 -0.4(13) . .
C5 C4 N1 Ag1 -173.5(7) . .
C2 C1 N1 C4 0.4(14) . .
C2 C1 N1 Ag1 173.5(8) . .
C10 C11 N2 C14 -0.1(13) . .
C10 C11 N2 Ag1 175.5(7) . 1_465
C13 C14 N2 C11 -0.6(13) . .
C13 C14 N2 Ag1 -176.0(7) . 1_465
C4 N1 Ag1 N2 3.8(19) . 1_645
C1 N1 Ag1 N2 -169.1(13) . 1_645
C4 N1 Ag1 N200 168.5(7) . .
C1 N1 Ag1 N200 -4.4(7) . .
C201 C200 N200 Ag1 63(47) . .
N1 Ag1 N200 C200 118(14) . .
N2 Ag1 N200 C200 -64(14) 1_645 .
