#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:25:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179376 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/73/4327338.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_4327338
loop_
_publ_author_name
'Vincent J. Catalano'
'Adam L. Moore'
_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
;
 Mono-, Di-, and Trinuclear Luminescent Silver(I) and Gold(I)
 N-Heterocyclic Carbene Complexes Derived from the Picolyl-Substituted
 Methylimidazolium Salt: 1-Methyl-3-(2-pyridinylmethyl)-1H-imidazolium
 Tetrafluoroborate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6558
_journal_page_last               6566
_journal_paper_doi               10.1021/ic050604+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C20 H22 Ag Au B2 F8 N6'
_chemical_formula_weight         824.89
_chemical_name_common            3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m 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            4
_cell_length_a                   15.5514(6)
_cell_length_b                   13.2092(5)
_cell_length_c                   12.3050(5)
_cell_measurement_reflns_used    8638
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.26
_cell_measurement_theta_min      2.26
_cell_volume                     2527.71(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37746
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    6.654
_exptl_absorpt_correction_T_max  0.6831
_exptl_absorpt_correction_T_min  0.2817
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_density_meas      0
_exptl_crystal_description       rod
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.627
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3833
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0399P)²+1.8186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                3433
_reflns_number_total             3833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0506042Bsi20050419_125924_4.cif
_cod_data_source_block           alm020
_cod_database_code               4327338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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
_atom_site_disorder_group
Au1 Au 0.373004(11) 0.2500 -1.990681(15) 0.02440(7) Uani 1 2 d S .
Ag1 Ag 0.36217(2) 0.2500 -1.74467(3) 0.02389(9) Uani 1 2 d S .
N1 N 0.4101(2) 0.0415(3) -2.0794(3) 0.0359(8) Uani 1 1 d . .
N2 N 0.3156(2) 0.0306(2) -1.9535(3) 0.0310(7) Uani 1 1 d . .
N3 N 0.35580(18) 0.0900(2) -1.7068(2) 0.0241(6) Uani 1 1 d . .
C1 C 0.3690(2) 0.0969(3) -2.0033(3) 0.0285(8) Uani 1 1 d . .
C2 C 0.3815(3) -0.0579(4) -2.0775(4) 0.0440(11) Uani 1 1 d . .
H2A H 0.4005 -0.1113 -2.1232 0.053 Uiso 1 1 calc R .
C3 C 0.3221(3) -0.0644(3) -1.9990(3) 0.0393(10) Uani 1 1 d . .
H3A H 0.2906 -0.1231 -1.9787 0.047 Uiso 1 1 calc R .
C4 C 0.2612(2) 0.0540(3) -1.8599(3) 0.0316(8) Uani 1 1 d . .
H4A H 0.2056 0.0181 -1.8671 0.038 Uiso 1 1 calc R .
H4B H 0.2494 0.1276 -1.8579 0.038 Uiso 1 1 calc R .
C5 C 0.3046(2) 0.0223(3) -1.7561(3) 0.0306(8) Uani 1 1 d . .
C6 C 0.2949(4) -0.0754(3) -1.7148(4) 0.0505(12) Uani 1 1 d . .
H6A H 0.2579 -0.1224 -1.7499 0.061 Uiso 1 1 calc R .
C7 C 0.3393(5) -0.1030(4) -1.6233(5) 0.0642(17) Uani 1 1 d . .
H7A H 0.3333 -0.1694 -1.5947 0.077 Uiso 1 1 calc R .
C8 C 0.3920(3) -0.0347(4) -1.5735(4) 0.0511(13) Uani 1 1 d . .
H8A H 0.4235 -0.0531 -1.5103 0.061 Uiso 1 1 calc R .
C9 C 0.3990(3) 0.0619(3) -1.6166(3) 0.0331(8) Uani 1 1 d . .
H9A H 0.4352 0.1097 -1.5816 0.040 Uiso 1 1 calc R .
C10 C 0.4737(3) 0.0804(4) -2.1565(3) 0.0464(11) Uani 1 1 d . .
H10A H 0.5115 0.1288 -2.1196 0.056 Uiso 1 1 calc R .
H10B H 0.4441 0.1143 -2.2167 0.056 Uiso 1 1 calc R .
H10C H 0.5081 0.0241 -2.1850 0.056 Uiso 1 1 calc R .
B1 B 0.3995(4) -0.2500 -0.3118(5) 0.0291(12) Uani 1 2 d SD 2
F1 F 0.4634(4) -0.1926(5) -0.2804(6) 0.0587(17) Uani 0.50 1 d PDU 2
F2 F 0.3679(3) -0.2500 -0.4142(3) 0.0544(11) Uani 1 2 d SD 2
F3 F 0.33131(19) -0.2500 -0.2375(3) 0.0321(7) Uani 1 2 d SD 2
F1A F 0.4314(3) -0.1427(4) -0.3108(4) 0.0373(11) Uani 0.50 1 d PDU 2
B2 B 0.3752(5) 0.2500 -1.3931(8) 0.057(2) Uani 1 2 d SD 2
F4 F 0.3824(3) 0.1305(4) -1.3825(4) 0.0421(12) Uani 0.50 1 d PD 2
F5 F 0.3353(11) 0.2500 -1.3139(10) 0.129(8) Uani 0.50 2 d SPDU 2
F6 F 0.3139(16) 0.2500 -1.4596(19) 0.097(10) Uani 0.50 2 d SPDU 2
F8 F 0.4533(3) 0.2245(6) -1.4142(5) 0.068(3) Uani 0.50 1 d PD 2
F5A F 0.3524(9) 0.2500 -1.2683(11) 0.061(3) Uani 0.50 2 d SPU .
F6A F 0.3215(15) 0.2500 -1.4905(17) 0.046(3) Uani 0.50 2 d SPU .
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'
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'
Au Au -2.0133 8.8022 '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 Au1 C1 170.6(2) 7_565 .
C1 Au1 Ag1 94.28(10) 7_565 .
C1 Au1 Ag1 94.28(10) . .
N3 Ag1 N3 154.58(16) 7_565 .
N3 Ag1 Au1 102.56(8) 7_565 .
N3 Ag1 Au1 102.56(8) . .
C1 N1 C2 110.5(4) . .
C1 N1 C10 125.4(4) . .
C2 N1 C10 124.1(4) . .
C1 N2 C3 111.1(4) . .
C1 N2 C4 125.1(3) . .
C3 N2 C4 123.7(4) . .
C5 N3 C9 119.0(3) . .
C5 N3 Ag1 125.4(3) . .
C9 N3 Ag1 115.0(3) . .
N1 C1 N2 104.7(4) . .
N1 C1 Au1 125.4(3) . .
N2 C1 Au1 129.0(3) . .
C3 C2 N1 107.1(4) . .
C2 C3 N2 106.5(4) . .
N2 C4 C5 110.5(3) . .
N3 C5 C6 121.0(4) . .
N3 C5 C4 117.8(3) . .
C6 C5 C4 121.2(4) . .
C7 C6 C5 119.4(5) . .
C8 C7 C6 119.7(4) . .
C7 C8 C9 118.9(5) . .
N3 C9 C8 122.0(5) . .
F1 B1 F1 70.9(7) . 7
F1 B1 F2 123.4(5) . .
F1 B1 F2 123.4(5) 7 .
F1 B1 F3 112.5(5) . .
F1 B1 F3 112.5(5) 7 .
F2 B1 F3 109.4(4) . .
F1 B1 F1A 36.8(3) . .
F1 B1 F1A 107.1(6) 7 .
F2 B1 F1A 97.3(3) . .
F3 B1 F1A 104.2(3) . .
F1 B1 F1A 107.1(6) . 7
F1 B1 F1A 36.8(3) 7 7
F2 B1 F1A 97.3(3) . 7
F3 B1 F1A 104.2(3) . 7
F1A B1 F1A 141.4(6) . 7
F1A F1 B1 83.3(6) . .
F1A F1 F1 136.7(5) . 7
B1 F1 F1 54.6(4) . 7
F1 F1A B1 59.8(5) . .
F5 B2 F6 98.1(15) . .
F5 B2 F8 132.6(11) . .
F6 B2 F8 125.8(14) . .
F5 B2 F8 132.6(11) . 7_565
F6 B2 F8 125.8(14) . 7_565
F8 B2 F8 30.4(7) . 7_565
F5 B2 F6A 112.6(14) . .
F6 B2 F6A 14(2) . .
F8 B2 F6A 112.0(12) . .
F8 B2 F6A 112.0(12) 7_565 .
F5 B2 F5A 19.5(11) . .
F6 B2 F5A 117.6(15) . .
F8 B2 F5A 114.2(8) . .
F8 B2 F5A 114.2(8) 7_565 .
F6A B2 F5A 132.1(12) . .
F5 B2 F4 88.2(4) . .
F6 B2 F4 96.1(4) . .
F8 B2 F4 71.9(4) . .
F8 B2 F4 102.2(5) 7_565 .
F6A B2 F4 96.2(4) . .
F5A B2 F4 86.3(4) . .
F5 B2 F4 88.2(4) . 7_565
F6 B2 F4 96.1(4) . 7_565
F8 B2 F4 102.2(5) . 7_565
F8 B2 F4 71.9(4) 7_565 7_565
F6A B2 F4 96.2(4) . 7_565
F5A B2 F4 86.3(4) . 7_565
F4 B2 F4 167.6(7) . 7_565
B2 F4 F8 45.8(4) . .
F5A F5 B2 122(3) . .
F8 F8 B2 74.8(3) 7_565 .
F8 F8 F4 136.7(3) 7_565 .
B2 F8 F4 62.2(3) . .
F5 F5A B2 38(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 2.030(4) 7_565
Au1 C1 2.030(4) .
Au1 Ag1 3.0318(5) .
Ag1 N3 2.167(3) 7_565
Ag1 N3 2.167(3) .
N1 C1 1.349(5) .
N1 C2 1.386(7) .
N1 C10 1.465(6) .
N2 C1 1.353(5) .
N2 C3 1.379(5) .
N2 C4 1.462(5) .
N3 C5 1.342(5) .
N3 C9 1.349(5) .
C2 C3 1.339(7) .
C4 C5 1.504(6) .
C5 C6 1.396(6) .
C6 C7 1.370(8) .
C7 C8 1.365(9) .
C8 C9 1.386(6) .
B1 F1 1.307(7) .
B1 F1 1.307(7) 7
B1 F2 1.353(7) .
B1 F3 1.400(6) .
B1 F1A 1.502(5) .
B1 F1A 1.502(5) 7
F1 F1A 0.906(8) .
F1 F1 1.516(14) 7
B2 F5 1.156(15) .
B2 F6 1.26(2) .
B2 F8 1.287(8) .
B2 F8 1.287(8) 7_565
B2 F6A 1.46(2) .
B2 F5A 1.577(16) .
B2 F4 1.588(6) .
B2 F4 1.588(6) 7_565
F4 F8 1.706(9) .
F5 F5A 0.621(17) .
F8 F8 0.674(15) 7_565
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 Au1 Ag1 N3 -0.02(13) 7_565 7_565
C1 Au1 Ag1 N3 -176.01(13) . 7_565
C1 Au1 Ag1 N3 176.02(13) 7_565 .
C1 Au1 Ag1 N3 0.02(13) . .
N3 Ag1 N3 C5 124.2(4) 7_565 .
Au1 Ag1 N3 C5 -46.8(3) . .
N3 Ag1 N3 C9 -46.5(5) 7_565 .
Au1 Ag1 N3 C9 142.5(2) . .
C2 N1 C1 N2 0.7(4) . .
C10 N1 C1 N2 178.5(4) . .
C2 N1 C1 Au1 -169.0(3) . .
C10 N1 C1 Au1 8.8(5) . .
C3 N2 C1 N1 -1.0(4) . .
C4 N2 C1 N1 175.9(3) . .
C3 N2 C1 Au1 168.2(3) . .
C4 N2 C1 Au1 -14.9(5) . .
C1 Au1 C1 N1 58.9(14) 7_565 .
Ag1 Au1 C1 N1 -146.2(3) . .
C1 Au1 C1 N2 -108.3(12) 7_565 .
Ag1 Au1 C1 N2 46.6(3) . .
C1 N1 C2 C3 -0.2(5) . .
C10 N1 C2 C3 -178.0(4) . .
N1 C2 C3 N2 -0.4(5) . .
C1 N2 C3 C2 0.9(5) . .
C4 N2 C3 C2 -176.0(4) . .
C1 N2 C4 C5 -96.5(4) . .
C3 N2 C4 C5 80.0(4) . .
C9 N3 C5 C6 0.7(5) . .
Ag1 N3 C5 C6 -169.7(3) . .
C9 N3 C5 C4 -176.7(3) . .
Ag1 N3 C5 C4 13.0(4) . .
N2 C4 C5 N3 89.3(4) . .
N2 C4 C5 C6 -88.0(4) . .
N3 C5 C6 C7 -0.8(7) . .
C4 C5 C6 C7 176.4(4) . .
C5 C6 C7 C8 0.2(8) . .
C6 C7 C8 C9 0.5(8) . .
C5 N3 C9 C8 0.1(6) . .
Ag1 N3 C9 C8 171.4(3) . .
C7 C8 C9 N3 -0.7(7) . .
F1 B1 F1 F1A 169.2(5) 7 .
F2 B1 F1 F1A 51.2(7) . .
F3 B1 F1 F1A -83.7(7) . .
F1A B1 F1 F1A 162.5(8) 7 .
F2 B1 F1 F1 -118.0(6) . 7
F3 B1 F1 F1 107.1(5) . 7
F1A B1 F1 F1 -169.2(5) . 7
F1A B1 F1 F1 -6.7(3) 7 7
F1 F1 F1A B1 12.8(5) 7 .
F1 B1 F1A F1 -10.7(5) 7 .
F2 B1 F1A F1 -139.1(7) . .
F3 B1 F1A F1 108.7(7) . .
F1A B1 F1A F1 -27.5(12) 7 .
F5 B2 F4 F8 -136.3(11) . .
F6 B2 F4 F8 125.7(15) . .
F8 B2 F4 F8 -3.0(2) 7_565 .
F6A B2 F4 F8 111.1(12) . .
F5A B2 F4 F8 -116.9(8) . .
F4 B2 F4 F8 -63(3) 7_565 .
F6 B2 F5 F5A 180.000(9) . .
F8 B2 F5 F5A 20.9(6) . .
F8 B2 F5 F5A -20.8(6) 7_565 .
F6A B2 F5 F5A 180.000(9) . .
F4 B2 F5 F5A 84.1(3) . .
F4 B2 F5 F5A -84.1(3) 7_565 .
F5 B2 F8 F8 -104.5(7) . 7_565
F6 B2 F8 F8 101.3(7) . 7_565
F6A B2 F8 F8 96.3(4) . 7_565
F5A B2 F8 F8 -97.0(3) . 7_565
F4 B2 F8 F8 -174.2(4) . 7_565
F4 B2 F8 F8 -5.6(4) 7_565 7_565
F5 B2 F8 F4 69.8(6) . .
F6 B2 F8 F4 -84.5(6) . .
F8 B2 F8 F4 174.2(4) 7_565 .
F6A B2 F8 F4 -89.5(4) . .
F5A B2 F8 F4 77.3(4) . .
F4 B2 F8 F4 168.7(8) 7_565 .
B2 F4 F8 F8 8.1(6) . 7_565
F6 B2 F5A F5 0.000(13) . .
F8 B2 F5A F5 -163.3(4) . .
F8 B2 F5A F5 163.3(4) 7_565 .
F6A B2 F5A F5 0.000(13) . .
F4 B2 F5A F5 -95.0(3) . .
F4 B2 F5A F5 95.0(3) 7_565 .
