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#$Date: 2016-03-22 10:34:49 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178876 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/05/4110570.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_4110570
loop_
_publ_author_name
'Brandi L. Schottel'
'Helen T. Chifotides'
'Mikhail Shatruk'
'Abdellatif Chouai'
'Lisa M. Pérez'
'John Bacsa'
'Kim R. Dunbar'
_publ_contact_author_address
; 
Department of Chemistry
Texas A&M University
PO Box 30012 
College Station 
Texas 77842-3012 
USA
;
_publ_contact_author_email       bschottel@mail.chem.tamu.edu
_publ_contact_author_fax         (979)8457177
_publ_contact_author_name        'Schottel, Brandi'
_publ_contact_author_phone       (979)8621485
_publ_section_title
;
 Anion-π Interactions as Controlling Elements in Self-Assembly Reactions
 of Ag(I) Complexes with π-Acidic Aromatic Rings
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5895
_journal_page_last               5912
_journal_paper_doi               10.1021/ja0606273
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C36 H24 Ag2 F12 N18 Sb2'
_chemical_formula_weight         1395.97
_chemical_name_common            '[Ag2(bptz)3][SbF6]2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   12.363(6)
_cell_length_b                   12.363(6)
_cell_length_c                   49.13(2)
_cell_measurement_reflns_used    6176
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.48
_cell_volume                     6503(5)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SMART APEX CCD area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            13276
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.229
_exptl_absorpt_correction_T_max  0.6518
_exptl_absorpt_correction_T_min  0.4404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03  (Bruker, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             4020
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.628
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0304
_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)+(0.0272P)²+47.9542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                2889
_reflns_number_total             3316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0606273si20060126_065950.cif
_cod_data_source_block           c:\structures\bs016\work\bs016
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4110570
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Sb1 Sb 0.0000 0.0000 0.0000 0.02247(12) Uani 1 6 d S
F1 F 0.1107(3) -0.0200(3) 0.02220(6) 0.0613(8) Uani 1 1 d .
Ag1 Ag 0.0000 0.0000 0.132144(8) 0.02355(11) Uani 1 3 d S
Ag2 Ag 0.0000 0.0000 0.222206(8) 0.02221(10) Uani 1 3 d S
C8 C -0.2661(3) -0.0005(3) 0.23291(7) 0.0211(6) Uani 1 1 d .
C10 C -0.3760(3) -0.0242(3) 0.27470(7) 0.0291(7) Uani 1 1 d .
H10 H -0.4488 -0.0397 0.2844 0.035 Uiso 1 1 calc R
N1 N -0.1553(3) 0.0280(2) 0.10747(5) 0.0226(5) Uani 1 1 d .
C4 C -0.3701(3) -0.0218(3) 0.10716(7) 0.0258(7) Uani 1 1 d .
H4 H -0.4435 -0.0406 0.1170 0.031 Uiso 1 1 calc R
C2 C -0.2606(3) 0.0100(3) 0.06535(7) 0.0274(7) Uani 1 1 d .
H2 H -0.2570 0.0143 0.0460 0.033 Uiso 1 1 calc R
C9 C -0.3748(3) -0.0226(3) 0.24651(7) 0.0267(7) Uani 1 1 d .
H9 H -0.4464 -0.0363 0.2366 0.032 Uiso 1 1 calc R
N2 N -0.1665(3) -0.0032(3) 0.16347(6) 0.0243(6) Uani 1 1 d .
N4 N -0.3444(3) 0.0241(3) 0.16331(6) 0.0253(6) Uani 1 1 d .
C5 C -0.2613(3) 0.0029(3) 0.12067(6) 0.0213(6) Uani 1 1 d .
C12 C -0.1667(3) 0.0173(3) 0.27339(7) 0.0273(7) Uani 1 1 d .
H12 H -0.0939 0.0318 0.2830 0.033 Uiso 1 1 calc R
C6 C -0.2575(3) 0.0055(3) 0.15071(7) 0.0218(6) Uani 1 1 d .
C1 C -0.1567(3) 0.0323(3) 0.08035(7) 0.0253(7) Uani 1 1 d .
H1 H -0.0823 0.0517 0.0708 0.030 Uiso 1 1 calc R
N5 N -0.3455(3) 0.0238(3) 0.19004(6) 0.0249(6) Uani 1 1 d .
N3 N -0.1680(3) -0.0037(3) 0.19060(5) 0.0239(6) Uani 1 1 d .
C11 C -0.2694(3) -0.0027(3) 0.28840(7) 0.0287(7) Uani 1 1 d .
H11 H -0.2669 -0.0017 0.3077 0.034 Uiso 1 1 calc R
Sb2 Sb 0.3333 0.6667 0.016969(8) 0.02794(11) Uani 1 3 d S
F3 F 0.4584(3) 0.6697(3) -0.00540(6) 0.0636(8) Uani 1 1 d .
F4 F 0.3368(3) 0.5440(3) 0.03760(6) 0.0675(9) Uani 1 1 d .
Sb3 Sb 0.3333 0.6667 0.1667 0.03110(14) Uani 1 6 d S
F5 F 0.3805(3) 0.8068(2) 0.14464(6) 0.0558(7) Uani 1 1 d .
N6 N -0.1630(3) 0.0176(2) 0.24611(5) 0.0228(5) Uani 1 1 d .
C7 C -0.2599(3) 0.0047(3) 0.20303(7) 0.0216(6) Uani 1 1 d .
C3 C -0.3693(3) -0.0186(3) 0.07891(7) 0.0295(7) Uani 1 1 d .
H3 H -0.4424 -0.0359 0.0691 0.035 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'
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
F1 Sb1 F1 89.12(14) 11 10
F1 Sb1 F1 89.12(14) 11 12
F1 Sb1 F1 89.12(14) 10 12
F1 Sb1 F1 90.88(14) 11 .
F1 Sb1 F1 180.0(2) 10 .
F1 Sb1 F1 90.88(14) 12 .
F1 Sb1 F1 90.88(14) 11 3
F1 Sb1 F1 90.88(14) 10 3
F1 Sb1 F1 180.0(2) 12 3
F1 Sb1 F1 89.12(14) . 3
F1 Sb1 F1 180.0(3) 11 2
F1 Sb1 F1 90.88(14) 10 2
F1 Sb1 F1 90.88(14) 12 2
F1 Sb1 F1 89.12(14) . 2
F1 Sb1 F1 89.12(14) 3 2
N1 Ag1 N1 97.41(9) 2 .
N1 Ag1 N1 97.41(9) 2 3
N1 Ag1 N1 97.41(9) . 3
N1 Ag1 N2 137.43(9) 2 3
N1 Ag1 N2 123.13(9) . 3
N1 Ag1 N2 67.41(9) 3 3
N1 Ag1 N2 123.13(9) 2 .
N1 Ag1 N2 67.41(9) . .
N1 Ag1 N2 137.43(9) 3 .
N2 Ag1 N2 87.45(9) 3 .
N1 Ag1 N2 67.41(9) 2 2
N1 Ag1 N2 137.43(9) . 2
N1 Ag1 N2 123.13(9) 3 2
N2 Ag1 N2 87.45(9) 3 2
N2 Ag1 N2 87.45(9) . 2
N6 Ag2 N6 98.67(8) 3 .
N6 Ag2 N6 98.67(8) 3 2
N6 Ag2 N6 98.67(8) . 2
N6 Ag2 N3 124.97(9) 3 2
N6 Ag2 N3 134.70(9) . 2
N6 Ag2 N3 66.19(9) 2 2
N6 Ag2 N3 134.70(9) 3 .
N6 Ag2 N3 66.19(9) . .
N6 Ag2 N3 124.97(9) 2 .
N3 Ag2 N3 87.40(9) 2 .
N6 Ag2 N3 66.19(9) 3 3
N6 Ag2 N3 124.97(9) . 3
N6 Ag2 N3 134.70(9) 2 3
N3 Ag2 N3 87.40(9) 2 3
N3 Ag2 N3 87.40(9) . 3
N6 C8 C9 122.7(3) . .
N6 C8 C7 116.7(3) . .
C9 C8 C7 120.6(3) . .
C11 C10 C9 118.8(3) . .
C1 N1 C5 117.3(3) . .
C1 N1 Ag1 121.9(2) . .
C5 N1 Ag1 118.1(2) . .
C3 C4 C5 118.6(3) . .
C3 C2 C1 118.9(3) . .
C10 C9 C8 118.9(3) . .
N3 N2 C6 117.3(3) . .
N3 N2 Ag1 127.7(2) . .
C6 N2 Ag1 114.8(2) . .
N5 N4 C6 117.6(3) . .
N1 C5 C4 122.8(3) . .
N1 C5 C6 117.2(3) . .
C4 C5 C6 120.0(3) . .
N6 C12 C11 124.2(3) . .
N2 C6 N4 124.7(3) . .
N2 C6 C5 119.1(3) . .
N4 C6 C5 116.1(3) . .
N1 C1 C2 123.6(3) . .
N4 N5 C7 117.6(3) . .
N2 N3 C7 117.8(3) . .
N2 N3 Ag2 126.4(2) . .
C7 N3 Ag2 115.6(2) . .
C12 C11 C10 118.5(3) . .
F4 Sb2 F4 92.63(15) 3_565 2_665
F4 Sb2 F4 92.63(15) 3_565 .
F4 Sb2 F4 92.63(15) 2_665 .
F4 Sb2 F3 89.10(15) 3_565 2_665
F4 Sb2 F3 88.87(14) 2_665 2_665
F4 Sb2 F3 177.66(15) . 2_665
F4 Sb2 F3 88.87(14) 3_565 3_565
F4 Sb2 F3 177.66(15) 2_665 3_565
F4 Sb2 F3 89.10(15) . 3_565
F3 Sb2 F3 89.35(15) 2_665 3_565
F4 Sb2 F3 177.66(15) 3_565 .
F4 Sb2 F3 89.10(15) 2_665 .
F4 Sb2 F3 88.87(14) . .
F3 Sb2 F3 89.35(15) 2_665 .
F3 Sb2 F3 89.35(15) 3_565 .
F5 Sb3 F5 89.91(13) 15 14_455
F5 Sb3 F5 89.91(13) 15 13_565
F5 Sb3 F5 89.91(13) 14_455 13_565
F5 Sb3 F5 90.09(13) 15 .
F5 Sb3 F5 90.09(13) 14_455 .
F5 Sb3 F5 179.996(1) 13_565 .
F5 Sb3 F5 90.09(13) 15 2_665
F5 Sb3 F5 179.996(1) 14_455 2_665
F5 Sb3 F5 90.09(13) 13_565 2_665
F5 Sb3 F5 89.91(13) . 2_665
F5 Sb3 F5 179.998(1) 15 3_565
F5 Sb3 F5 90.09(13) 14_455 3_565
F5 Sb3 F5 90.09(13) 13_565 3_565
F5 Sb3 F5 89.91(13) . 3_565
F5 Sb3 F5 89.91(13) 2_665 3_565
C12 N6 C8 116.9(3) . .
C12 N6 Ag2 120.7(2) . .
C8 N6 Ag2 120.7(2) . .
N3 C7 N5 124.5(3) . .
N3 C7 C8 118.7(3) . .
N5 C7 C8 116.7(3) . .
C2 C3 C4 118.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 F1 1.861(3) 11
Sb1 F1 1.861(3) 10
Sb1 F1 1.861(3) 12
Sb1 F1 1.861(3) .
Sb1 F1 1.861(3) 3
Sb1 F1 1.861(3) 2
Ag1 N1 2.438(3) 2
Ag1 N1 2.438(3) .
Ag1 N1 2.438(3) 3
Ag1 N2 2.554(3) 3
Ag1 N2 2.554(3) .
Ag1 N2 2.554(3) 2
Ag2 N6 2.434(3) 3
Ag2 N6 2.434(3) .
Ag2 N6 2.434(3) 2
Ag2 N3 2.575(3) 2
Ag2 N3 2.575(3) .
Ag2 N3 2.575(3) 3
C8 N6 1.346(4) .
C8 C9 1.399(5) .
C8 C7 1.470(4) .
C10 C11 1.383(5) .
C10 C9 1.385(5) .
N1 C1 1.334(4) .
N1 C5 1.352(4) .
C4 C3 1.388(5) .
C4 C5 1.390(5) .
C2 C3 1.379(5) .
C2 C1 1.384(5) .
N2 N3 1.333(4) .
N2 C6 1.338(4) .
N4 N5 1.313(4) .
N4 C6 1.356(4) .
C5 C6 1.476(4) .
C12 N6 1.341(4) .
C12 C11 1.379(5) .
N5 C7 1.354(4) .
N3 C7 1.339(4) .
Sb2 F4 1.842(3) 3_565
Sb2 F4 1.842(3) 2_665
Sb2 F4 1.842(3) .
Sb2 F3 1.882(3) 2_665
Sb2 F3 1.882(3) 3_565
Sb2 F3 1.882(3) .
Sb3 F5 1.871(3) 15
Sb3 F5 1.871(3) 14_455
Sb3 F5 1.871(3) 13_565
Sb3 F5 1.871(3) .
Sb3 F5 1.871(3) 2_665
Sb3 F5 1.871(3) 3_565
