#------------------------------------------------------------------------------
#$Date: 2017-03-30 13:44:01 +0300 (Thu, 30 Mar 2017) $
#$Revision: 194622 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/61/4326115.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_4326115
loop_
_publ_author_name
'Vincent J. Catalano'
'Lyndsay B. Munro'
'Christoph E. Strasser'
'Ahmad F. Samin'
_publ_contact_author_address
;
Department of Chemistry
University of Nevada
Reno, NV  89557
;
_publ_contact_author_email       vjc@unr.edu
_publ_contact_author_name        'Professor Vincent J. Catalano'
_publ_contact_author_phone       '775 784 1329'
_publ_section_title
;
 Modulation of Metal-Metal Separations in a Series of Ag(I) and Intensely
 Blue Photoluminescent Cu(I) NHC-Bridged Triangular Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8465
_journal_page_last               8476
_journal_paper_doi               10.1021/ic201053t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C57 H54 Ag3 N12 O12, 3(B F4), C2 H3 N'
_chemical_formula_sum            'C59 H57 Ag3 B3 F12 N13 O12'
_chemical_formula_weight         1724.2
_chemical_name_common
;
Tris{η³-μ-1,3-bis{[6-(methoxycarbonyl)-2-pyridyl]methyl}imidazol-2-
ylidene}trisilver(I) tetrafluoroborate acetonitrile solvate
;
_chemical_name_systematic
; 
Triangulo-tris{η³-μ₂-1,3-bis{[6-(methoxycarbonyl)-2-pyridyl-
\kN]methyl}-2H-imidazol-2-ylidene-\kC}trisilver(I) 3(Ag---Ag)
 tetrafluoroborate ethanenitrile solvate
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_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            2
_cell_length_a                   13.4196(3)
_cell_length_b                   13.4196(3)
_cell_length_c                   19.9460(5)
_cell_measurement_reflns_used    5136
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.468
_cell_measurement_theta_min      2.692
_cell_volume                     3110.75(13)
_computing_cell_refinement       SAINT
_computing_data_collection       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Diamond 3.2 (Crystal Impact, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'φ- and 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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28411
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       needle
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.637
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2391
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0564
_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)+(0.0466P)²+20.4635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                2030
_reflns_number_total             2391
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic201053t_si_002_09.cif
_cod_data_source_block           Compound-3d.MeCN
_cod_depositor_comments
;
 Adding the missing closing italics markup tags ("</i>") in the
 _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-30
;
_cod_database_code               4326115
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
Ag1 Ag -0.14220(4) -0.07110(2) 0.2500 0.02192(18) Uani 1 2 d S
O1 O -0.4451(4) -0.3921(3) 0.3737(2) 0.0331(9) Uani 1 1 d .
O2 O -0.3690(4) -0.2949(3) 0.27860(19) 0.0399(10) Uani 1 1 d .
N1 N -0.1510(4) 0.1407(4) 0.3031(2) 0.0220(9) Uani 1 1 d .
N3 N -0.2708(3) -0.0935(4) 0.3582(2) 0.0208(8) Uani 1 1 d .
C1 C -0.1097(3) 0.1097(3) 0.2500 0.0181(13) Uani 1 2 d S
C2 C -0.2064(5) 0.1982(4) 0.2834(3) 0.0320(13) Uani 1 1 d .
H2A H -0.2435 0.2268 0.3116 0.038 Uiso 1 1 calc R
C3 C -0.1412(5) 0.1102(5) 0.3720(3) 0.0311(12) Uani 1 1 d .
H3A H -0.1307 0.1733 0.4022 0.037 Uiso 1 1 calc R
H3B H -0.0723 0.1017 0.3760 0.037 Uiso 1 1 calc R
C4 C -0.2456(4) 0.0003(4) 0.3935(2) 0.0234(10) Uani 1 1 d .
C5 C -0.3108(5) 0.0000(5) 0.4483(3) 0.0344(13) Uani 1 1 d .
H5A H -0.2890 0.0689 0.4725 0.041 Uiso 1 1 calc R
C6 C -0.4073(5) -0.1020(5) 0.4669(3) 0.0318(13) Uani 1 1 d .
H6A H -0.4536 -0.1046 0.5036 0.038 Uiso 1 1 calc R
C7 C -0.4345(5) -0.2004(5) 0.4303(3) 0.0272(11) Uani 1 1 d .
H7A H -0.5004 -0.2720 0.4414 0.033 Uiso 1 1 calc R
C8 C -0.3641(4) -0.1925(4) 0.3774(3) 0.0235(10) Uani 1 1 d .
C9 C -0.3912(4) -0.2964(4) 0.3364(3) 0.0260(11) Uani 1 1 d .
C10 C -0.4827(6) -0.5007(5) 0.3390(3) 0.0394(14) Uani 1 1 d .
H10A H -0.4906 -0.5592 0.3714 0.059 Uiso 1 1 calc R
H10B H -0.4258 -0.4905 0.3049 0.059 Uiso 1 1 calc R
H10C H -0.5572 -0.5256 0.3175 0.059 Uiso 1 1 calc R
B1 B 0.3333 0.6667 0.5888(5) 0.024(2) Uani 1 3 d S
F1 F 0.2512(3) 0.5595(3) 0.56672(19) 0.0506(11) Uani 1 1 d .
F2 F 0.3333 0.6667 0.6589(3) 0.0294(12) Uani 1 3 d S
B2 B 0.0000 0.0000 0.5000 0.042(4) Uani 1 6 d S
F3 F 0.0000 0.0000 0.4210(5) 0.032(2) Uani 0.50 3 d SP
F4 F 0.0257(9) 0.1079(7) 0.4870(4) 0.056(2) Uani 0.50 1 d P
C1S C -0.6667 -0.3333 0.2834(11) 0.094(6) Uani 1 3 d SD
N1S N -0.6667 -0.3333 0.322(3) 0.56(12) Uani 0.50 3 d SPD
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'
B B 0.0013 0.0007 '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'
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'
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
C1 Ag1 C1 160.6(2) 2 .
C1 Ag1 N3 107.48(10) 2 .
C1 Ag1 N3 83.53(11) . .
C1 Ag1 Ag1 50.29(11) 2 2
C1 Ag1 Ag1 110.29(11) . 2
N3 Ag1 Ag1 125.93(9) . 2
C1 Ag1 Ag1 110.29(11) 2 4
C1 Ag1 Ag1 50.29(11) . 4
N3 Ag1 Ag1 112.17(9) . 4
Ag1 Ag1 Ag1 60.0 2 4
C1 Ag1 N3 77.40(11) 2 4_445
C1 Ag1 N3 121.46(11) . 4_445
N3 Ag1 N3 75.72(10) . 4_445
Ag1 Ag1 N3 126.32(2) 2 4_445
Ag1 Ag1 N3 165.40(2) 4 4_445
C9 O1 C10 116.5(4) . .
C1 N1 C2 111.6(4) . .
C1 N1 C3 122.9(4) . .
C2 N1 C3 125.4(5) . .
C4 N3 C8 117.0(4) . .
C4 N3 Ag1 118.3(3) . .
C8 N3 Ag1 124.5(3) . .
N1 C1 N1 103.3(6) 4 .
N1 C1 Ag1 120.7(2) 4 .
N1 C1 Ag1 116.4(2) . .
N1 C1 Ag1 116.4(2) 4 4
N1 C1 Ag1 120.7(2) . 4
Ag1 C1 Ag1 79.4(2) . 4
C2 C2 N1 106.7(3) 4 .
C2 C2 H2A 126.6 4 .
N1 C2 H2A 126.6 . .
N1 C3 C4 111.9(4) . .
N1 C3 H3A 109.2 . .
C4 C3 H3A 109.2 . .
N1 C3 H3B 109.2 . .
C4 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
N3 C4 C5 123.2(5) . .
N3 C4 C3 116.7(4) . .
C5 C4 C3 120.1(5) . .
C6 C5 C4 119.1(5) . .
C6 C5 H5A 120.4 . .
C4 C5 H5A 120.4 . .
C5 C6 C7 118.1(5) . .
C5 C6 H6A 120.9 . .
C7 C6 H6A 120.9 . .
C8 C7 C6 118.8(5) . .
C8 C7 H7A 120.6 . .
C6 C7 H7A 120.6 . .
N3 C8 C7 123.7(5) . .
N3 C8 C9 115.8(4) . .
C7 C8 C9 120.5(5) . .
O2 C9 O1 124.4(5) . .
O2 C9 C8 125.0(5) . .
O1 C9 C8 110.6(4) . .
O1 C10 H10A 109.5 . .
O1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
O1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
F1 B1 F1 110.2(4) 3_565 .
F1 B1 F1 110.2(4) 3_565 2_665
F1 B1 F1 110.2(4) . 2_665
F1 B1 F2 108.7(4) 3_565 .
F1 B1 F2 108.7(4) . .
F1 B1 F2 108.7(4) 2_665 .
F4 B2 F4 180.000(1) 8_556 2
F4 B2 F4 63.7(2) 8_556 .
F4 B2 F4 116.3(2) 2 .
F4 B2 F4 116.3(2) 8_556 7_556
F4 B2 F4 63.7(2) 2 7_556
F4 B2 F4 180.000(1) . 7_556
F4 B2 F4 116.3(2) 8_556 9_556
F4 B2 F4 63.7(2) 2 9_556
F4 B2 F4 63.7(2) . 9_556
F4 B2 F4 116.3(2) 7_556 9_556
F4 B2 F4 63.7(2) 8_556 3
F4 B2 F4 116.3(2) 2 3
F4 B2 F4 116.3(2) . 3
F4 B2 F4 63.7(2) 7_556 3
F4 B2 F4 180.0(7) 9_556 3
F4 B2 F3 78.8(4) 8_556 7_556
F4 B2 F3 101.2(4) 2 7_556
F4 B2 F3 101.2(4) . 7_556
F4 B2 F3 78.8(4) 7_556 7_556
F4 B2 F3 78.8(4) 9_556 7_556
F4 B2 F3 101.2(4) 3 7_556
F4 B2 F3 101.2(4) 8_556 .
F4 B2 F3 78.8(4) 2 .
F4 B2 F3 78.8(4) . .
F4 B2 F3 101.2(4) 7_556 .
F4 B2 F3 101.2(4) 9_556 .
F4 B2 F3 78.8(4) 3 .
F3 B2 F3 180.000(4) 7_556 .
B2 F4 F4 58.17(12) . 9_556
B2 F4 F4 58.17(12) . 8_556
F4 F4 F4 107.3(7) 9_556 8_556
N1S C1S C1S 180.000(8) . 4_445
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C1 2.240(5) 2
Ag1 C1 2.240(5) .
Ag1 N3 2.685(4) .
Ag1 Ag1 2.8624(9) 2
Ag1 Ag1 2.8624(9) 4
O1 C9 1.341(6) .
O1 C10 1.457(7) .
O2 C9 1.188(6) .
N1 C1 1.354(6) .
N1 C2 1.371(6) .
N1 C3 1.457(7) .
N3 C4 1.330(6) .
N3 C8 1.348(6) .
C1 N1 1.354(6) 4
C1 Ag1 2.240(5) 4
C2 C2 1.335(12) 4
C2 H2A 0.9500 .
C3 C4 1.502(7) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.399(7) .
C5 C6 1.384(8) .
C5 H5A 0.9500 .
C6 C7 1.388(8) .
C6 H6A 0.9500 .
C7 C8 1.384(7) .
C7 H7A 0.9500 .
C8 C9 1.497(7) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
B1 F1 1.376(5) 3_565
B1 F1 1.376(5) .
B1 F1 1.376(5) 2_665
B1 F2 1.396(12) .
B2 F4 1.336(7) 8_556
B2 F4 1.336(7) 2
B2 F4 1.336(7) .
B2 F4 1.336(7) 7_556
B2 F4 1.336(7) 9_556
B2 F4 1.336(7) 3
B2 F3 1.576(11) 7_556
B2 F3 1.576(11) .
F4 F4 1.409(9) 9_556
F4 F4 1.409(9) 8_556
C1S N1S 0.76(7) .
C1S C1S 1.33(4) 4_445
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
C1 Ag1 N3 C4 138.5(3) 2 .
C1 Ag1 N3 C4 -25.2(3) . .
Ag1 Ag1 N3 C4 85.2(4) 2 .
Ag1 Ag1 N3 C4 17.1(4) 4 .
N3 Ag1 N3 C4 -150.0(3) 4_445 .
C1 Ag1 N3 C8 -45.7(4) 2 .
C1 Ag1 N3 C8 150.7(4) . .
Ag1 Ag1 N3 C8 -98.9(4) 2 .
Ag1 Ag1 N3 C8 -167.1(3) 4 .
N3 Ag1 N3 C8 25.8(4) 4_445 .
C2 N1 C1 N1 0.5(3) . 4
C3 N1 C1 N1 177.8(5) . 4
C2 N1 C1 Ag1 -134.1(4) . .
C3 N1 C1 Ag1 43.1(5) . .
C2 N1 C1 Ag1 132.7(4) . 4
C3 N1 C1 Ag1 -50.1(5) . 4
C1 Ag1 C1 N1 114.5(3) 2 4
N3 Ag1 C1 N1 -119.5(3) . 4
Ag1 Ag1 C1 N1 114.5(3) 2 4
Ag1 Ag1 C1 N1 114.5(3) 4 4
N3 Ag1 C1 N1 -50.6(3) 4_445 4
C1 Ag1 C1 N1 -119.1(3) 2 .
N3 Ag1 C1 N1 6.9(3) . .
Ag1 Ag1 C1 N1 -119.1(3) 2 .
Ag1 Ag1 C1 N1 -119.1(3) 4 .
N3 Ag1 C1 N1 75.7(3) 4_445 .
C1 Ag1 C1 Ag1 0.0 2 4
N3 Ag1 C1 Ag1 126.00(9) . 4
Ag1 Ag1 C1 Ag1 0.0 2 4
N3 Ag1 C1 Ag1 -165.13(3) 4_445 4
C1 N1 C2 C2 -1.3(7) . 4
C3 N1 C2 C2 -178.5(5) . 4
C1 N1 C3 C4 -93.2(5) . .
C2 N1 C3 C4 83.7(6) . .
C8 N3 C4 C5 0.0(7) . .
Ag1 N3 C4 C5 176.1(4) . .
C8 N3 C4 C3 179.7(5) . .
Ag1 N3 C4 C3 -4.1(6) . .
N1 C3 C4 N3 59.8(6) . .
N1 C3 C4 C5 -120.4(5) . .
N3 C4 C5 C6 -0.9(8) . .
C3 C4 C5 C6 179.4(5) . .
C4 C5 C6 C7 0.7(8) . .
C5 C6 C7 C8 0.3(8) . .
C4 N3 C8 C7 1.1(7) . .
Ag1 N3 C8 C7 -174.8(4) . .
C4 N3 C8 C9 179.3(4) . .
Ag1 N3 C8 C9 3.4(6) . .
C6 C7 C8 N3 -1.3(8) . .
C6 C7 C8 C9 -179.4(5) . .
C10 O1 C9 O2 -2.9(8) . .
C10 O1 C9 C8 176.5(5) . .
N3 C8 C9 O2 -29.2(8) . .
C7 C8 C9 O2 149.1(6) . .
N3 C8 C9 O1 151.3(4) . .
C7 C8 C9 O1 -30.4(7) . .
F4 B2 F4 F4 -142.9(11) 8_556 9_556
F4 B2 F4 F4 37.1(11) 2 9_556
F4 B2 F4 F4 -71(100) 7_556 9_556
F4 B2 F4 F4 180.000(2) 3 9_556
F3 B2 F4 F4 -71.5(6) 7_556 9_556
F3 B2 F4 F4 108.5(6) . 9_556
F4 B2 F4 F4 180.0 2 8_556
F4 B2 F4 F4 71(100) 7_556 8_556
F4 B2 F4 F4 142.9(11) 9_556 8_556
F4 B2 F4 F4 -37.1(11) 3 8_556
F3 B2 F4 F4 71.5(6) 7_556 8_556
F3 B2 F4 F4 -108.5(6) . 8_556
