#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/22/8102262.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_8102262
loop_
_publ_author_name
'Gerhard Laus'
'Klaus Wurst'
'Alexander Schwärzler'
'Günther Bonn'
'Herwig Schottenberger'
_publ_section_title
;
 Crystal structure of
 bis(1-benzylideneamino-3-ethylimidazolin-2-ylidene)- silver(I)
 hexafluorophosphate, [Ag(C12H13N3)2][PF6]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              213
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C24 H26 Ag N6, F6 P'
_chemical_formula_sum            'C24 H26 Ag F6 N6 P'
_chemical_formula_weight         651.35
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 126.196(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.0250(5)
_cell_length_b                   28.0821(4)
_cell_length_c                   14.1087(5)
_cell_measurement_reflns_used    19655
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     5443.5(3)
_computing_data_collection       COLLECT
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16277
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0412P)²+4.9745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                3178
_reflns_number_total             4798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2225.cff
_cod_data_source_block           s228
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8102262
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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_assembly
_atom_site_disorder_group
Ag1 Ag 0.126475(19) 0.250284(9) 0.81676(2) 0.06213(12) Uani 1 1 d . . .
N1 N 0.1560(2) 0.29097(10) 0.6347(2) 0.0637(7) Uani 1 1 d . . .
N2 N 0.16067(18) 0.21544(10) 0.6365(2) 0.0572(7) Uani 1 1 d . . .
N3 N 0.1534(2) 0.16926(10) 0.6683(2) 0.0620(7) Uani 1 1 d . . .
N4 N 0.09507(19) 0.20892(10) 0.9968(2) 0.0645(7) Uani 1 1 d . . .
N5 N 0.10752(17) 0.28397(10) 1.0102(2) 0.0542(6) Uani 1 1 d . . .
N6 N 0.1131(2) 0.33014(10) 0.9783(2) 0.0608(7) Uani 1 1 d . . .
C1 C 0.1504(2) 0.25288(12) 0.6884(3) 0.0582(8) Uani 1 1 d . . .
C2 C 0.1687(3) 0.27696(15) 0.5509(3) 0.0725(10) Uani 1 1 d . . .
H2 H 0.1745 0.2973 0.5024 0.087 Uiso 1 1 calc . . .
C3 C 0.1714(3) 0.22982(14) 0.5506(3) 0.0689(9) Uani 1 1 d . . .
H3 H 0.1791 0.2103 0.5025 0.083 Uiso 1 1 calc . . .
C4 C 0.1423(3) 0.34073(14) 0.6569(3) 0.0786(11) Uani 1 1 d . . .
H4A H 0.0798 0.3526 0.5886 0.094 Uiso 1 1 calc . . .
H4B H 0.1399 0.3414 0.7247 0.094 Uiso 1 1 calc . . .
C5 C 0.1663(2) 0.13526(13) 0.6207(3) 0.0629(9) Uani 1 1 d . . .
H5 H 0.1851 0.1418 0.5714 0.075 Uiso 1 1 calc . . .
C6 C 0.1080(2) 0.24706(12) 0.9504(3) 0.0585(8) Uani 1 1 d . . .
C7 C 0.0859(3) 0.22214(14) 1.0842(3) 0.0692(9) Uani 1 1 d . . .
H7 H 0.0761 0.2016 1.1289 0.083 Uiso 1 1 calc . . .
C8 C 0.0934(3) 0.26872(14) 1.0932(3) 0.0623(9) Uani 1 1 d . . .
H8 H 0.0900 0.2879 1.1452 0.075 Uiso 1 1 calc . . .
C9 C 0.0829(3) 0.15965(16) 0.9527(4) 0.0946(13) Uani 1 1 d . . .
H9A H 0.0512 0.1405 0.9793 0.114 Uiso 1 1 calc . . .
H9B H 0.0398 0.1602 0.8667 0.114 Uiso 1 1 calc . . .
C10 C 0.1194(2) 0.36345(13) 1.0422(3) 0.0627(9) Uani 1 1 d . . .
H10 H 0.1235 0.3559 1.1099 0.075 Uiso 1 1 calc . . .
C41 C 0.2200(3) 0.37213(16) 0.6796(4) 0.1106(16) Uani 1 1 d . . .
H41A H 0.2067 0.4045 0.6906 0.166 Uiso 1 1 calc . . .
H41B H 0.2234 0.3711 0.6134 0.166 Uiso 1 1 calc . . .
H41C H 0.2816 0.3617 0.7499 0.166 Uiso 1 1 calc . . .
C51 C 0.1527(2) 0.08549(13) 0.6407(3) 0.0673(9) Uani 1 1 d . . .
C52 C 0.1260(3) 0.07345(14) 0.7134(4) 0.0857(12) Uani 1 1 d . . .
H52 H 0.1182 0.0974 0.7537 0.103 Uiso 1 1 calc . . .
C53 C 0.1111(3) 0.02657(19) 0.7265(5) 0.1049(15) Uani 1 1 d . . .
H53 H 0.0927 0.0186 0.7757 0.126 Uiso 1 1 calc . . .
C54 C 0.1226(4) -0.00858(17) 0.6687(5) 0.1120(17) Uani 1 1 d . . .
H54 H 0.1120 -0.0406 0.6779 0.134 Uiso 1 1 calc . . .
C55 C 0.1494(4) 0.00277(16) 0.5975(5) 0.1148(17) Uani 1 1 d . . .
H55 H 0.1577 -0.0214 0.5581 0.138 Uiso 1 1 calc . . .
C56 C 0.1644(4) 0.04964(16) 0.5833(4) 0.0960(13) Uani 1 1 d . . .
H56 H 0.1828 0.0572 0.5340 0.115 Uiso 1 1 calc . . .
C91 C 0.1705(4) 0.1376(2) 0.9896(5) 0.143(2) Uani 1 1 d . . .
H91A H 0.1569 0.1067 0.9524 0.215 Uiso 1 1 calc . . .
H91B H 0.2109 0.1337 1.0743 0.215 Uiso 1 1 calc . . .
H91C H 0.2044 0.1572 0.9678 0.215 Uiso 1 1 calc . . .
C101 C 0.1206(2) 0.41346(13) 1.0145(3) 0.0701(10) Uani 1 1 d . . .
C102 C 0.1165(3) 0.42693(16) 0.9187(4) 0.1014(14) Uani 1 1 d . . .
H102 H 0.1132 0.4039 0.8681 0.122 Uiso 1 1 calc . . .
C103 C 0.1171(4) 0.4759(2) 0.8966(5) 0.1239(18) Uani 1 1 d . . .
H103 H 0.1134 0.4859 0.8305 0.149 Uiso 1 1 calc . . .
C104 C 0.1232(4) 0.50874(19) 0.9717(6) 0.125(2) Uani 1 1 d . . .
H104 H 0.1261 0.5413 0.9586 0.150 Uiso 1 1 calc . . .
C105 C 0.1250(4) 0.49504(19) 1.0645(5) 0.127(2) Uani 1 1 d . . .
H105 H 0.1273 0.5181 1.1143 0.152 Uiso 1 1 calc . . .
C106 C 0.1236(3) 0.44787(16) 1.0869(4) 0.0951(13) Uani 1 1 d . . .
H106 H 0.1247 0.4387 1.1517 0.114 Uiso 1 1 calc . . .
P1 P 0.0000 0.12694(5) 0.2500 0.0645(4) Uani 1 2 d S . .
P2 P 0.5000 0.13586(5) 0.7500 0.0653(4) Uani 1 2 d S . .
F1 F 0.01747(17) 0.12668(8) 0.15081(18) 0.0894(7) Uani 1 1 d . . .
F2 F 0.0807(6) 0.1657(3) 0.3157(6) 0.139(4) Uani 0.60 1 d P . .
F3 F 0.0791(5) 0.0871(3) 0.3155(6) 0.127(3) Uani 0.60 1 d P . .
F4 F 0.1104(7) 0.1270(6) 0.3503(8) 0.133(5) Uani 0.40 1 d P . .
F5 F 0.0000 0.1814(4) 0.2500 0.128(7) Uani 0.40 2 d SP . .
F6 F 0.0000 0.0725(4) 0.2500 0.130(8) Uani 0.40 2 d SP . .
F7 F 0.4733(2) 0.13630(9) 0.62197(18) 0.1053(8) Uani 1 1 d . . .
F8 F 0.5755(10) 0.1730(5) 0.7820(10) 0.186(10) Uani 0.40 1 d P . .
F9 F 0.5738(11) 0.0948(5) 0.7826(12) 0.186(10) Uani 0.40 1 d P . .
F10 F 0.6105(5) 0.1382(4) 0.8065(9) 0.143(4) Uani 0.60 1 d P . .
F11 F 0.5000 0.1910(3) 0.7500 0.129(6) Uani 0.60 2 d SP . .
F12 F 0.5000 0.0829(3) 0.7500 0.156(9) Uani 0.60 2 d SP . .
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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
C1 Ag1 C6 177.86(12) . . ?
C1 N1 C2 110.8(3) . . ?
C1 N1 C4 124.0(3) . . ?
C2 N1 C4 125.1(3) . . ?
C1 N2 C3 111.9(3) . . ?
C1 N2 N3 118.9(3) . . ?
C3 N2 N3 129.1(3) . . ?
C5 N3 N2 117.1(3) . . ?
C6 N4 C7 111.0(3) . . ?
C6 N4 C9 124.4(3) . . ?
C7 N4 C9 124.3(3) . . ?
C6 N5 C8 111.1(3) . . ?
C6 N5 N6 119.3(3) . . ?
C8 N5 N6 129.4(3) . . ?
C10 N6 N5 117.0(3) . . ?
N1 C1 N2 103.9(3) . . ?
N1 C1 Ag1 129.3(2) . . ?
N2 C1 Ag1 126.8(2) . . ?
C3 C2 N1 108.1(3) . . ?
C2 C3 N2 105.4(3) . . ?
C41 C4 N1 112.4(4) . . ?
N3 C5 C51 121.4(3) . . ?
N4 C6 N5 104.3(3) . . ?
N4 C6 Ag1 129.2(3) . . ?
N5 C6 Ag1 126.6(2) . . ?
C8 C7 N4 107.3(3) . . ?
C7 C8 N5 106.3(3) . . ?
C91 C9 N4 113.8(4) . . ?
N6 C10 C101 122.2(3) . . ?
C56 C51 C52 118.7(4) . . ?
C56 C51 C5 119.2(3) . . ?
C52 C51 C5 122.1(4) . . ?
C53 C52 C51 120.1(4) . . ?
C54 C53 C52 120.5(4) . . ?
C55 C54 C53 120.0(4) . . ?
C54 C55 C56 120.1(5) . . ?
C55 C56 C51 120.6(4) . . ?
C102 C101 C106 119.6(4) . . ?
C102 C101 C10 122.0(4) . . ?
C106 C101 C10 118.3(4) . . ?
C101 C102 C103 119.0(5) . . ?
C104 C103 C102 119.7(5) . . ?
C105 C104 C103 120.7(5) . . ?
C104 C105 C106 120.6(5) . . ?
C105 C106 C101 120.3(5) . . ?
F6 P1 F5 180.000(1) . . ?
F6 P1 F4 90.0(6) . . ?
F5 P1 F4 90.0(6) . . ?
F6 P1 F4 90.0(6) . 2 ?
F5 P1 F4 90.0(6) . 2 ?
F4 P1 F4 179.9(13) . 2 ?
F6 P1 F2 134.3(3) . . ?
F4 P1 F2 135.4(9) 2 . ?
F6 P1 F2 134.3(3) . 2 ?
F4 P1 F2 135.4(9) . 2 ?
F2 P1 F2 91.4(7) . 2 ?
F5 P1 F3 135.6(3) . 2 ?
F4 P1 F3 134.2(8) . 2 ?
F2 P1 F3 178.6(5) . 2 ?
F2 P1 F3 89.9(4) 2 2 ?
F5 P1 F3 135.6(3) . . ?
F4 P1 F3 134.2(8) 2 . ?
F2 P1 F3 89.9(4) . . ?
F2 P1 F3 178.6(5) 2 . ?
F3 P1 F3 88.8(7) 2 . ?
F6 P1 F1 89.74(9) . 2 ?
F5 P1 F1 90.26(9) . 2 ?
F4 P1 F1 87.3(3) . 2 ?
F4 P1 F1 92.7(3) 2 2 ?
F2 P1 F1 92.2(3) . 2 ?
F2 P1 F1 88.2(3) 2 2 ?
F3 P1 F1 88.5(3) 2 2 ?
F3 P1 F1 91.2(3) . 2 ?
F6 P1 F1 89.74(9) . . ?
F5 P1 F1 90.26(9) . . ?
F4 P1 F1 92.7(4) . . ?
F4 P1 F1 87.3(3) 2 . ?
F2 P1 F1 88.2(3) . . ?
F2 P1 F1 92.2(3) 2 . ?
F3 P1 F1 91.2(3) 2 . ?
F3 P1 F1 88.5(3) . . ?
F1 P1 F1 179.48(18) 2 . ?
F12 P2 F8 133.9(7) . . ?
F12 P2 F8 133.9(7) . 2_656 ?
F8 P2 F8 92.1(14) . 2_656 ?
F12 P2 F11 180.000(2) . . ?
F12 P2 F10 92.4(4) . 2_656 ?
F8 P2 F10 133.5(9) . 2_656 ?
F11 P2 F10 87.6(4) . 2_656 ?
F12 P2 F10 92.4(4) . . ?
F8 P2 F10 133.5(10) 2_656 . ?
F11 P2 F10 87.6(4) . . ?
F10 P2 F10 175.2(8) 2_656 . ?
F8 P2 F9 176.3(11) . 2_656 ?
F8 P2 F9 91.5(9) 2_656 2_656 ?
F11 P2 F9 137.6(7) . 2_656 ?
F10 P2 F9 50.1(6) 2_656 2_656 ?
F10 P2 F9 134.7(10) . 2_656 ?
F8 P2 F9 91.5(9) . . ?
F8 P2 F9 176.3(11) 2_656 . ?
F11 P2 F9 137.6(7) . . ?
F10 P2 F9 134.7(10) 2_656 . ?
F10 P2 F9 50.1(6) . . ?
F9 P2 F9 84.8(14) 2_656 . ?
F12 P2 F7 90.44(10) . 2_656 ?
F8 P2 F7 91.9(4) . 2_656 ?
F8 P2 F7 87.5(4) 2_656 2_656 ?
F11 P2 F7 89.56(10) . 2_656 ?
F10 P2 F7 91.7(4) 2_656 2_656 ?
F10 P2 F7 88.3(4) . 2_656 ?
F9 P2 F7 88.9(5) 2_656 2_656 ?
F9 P2 F7 91.8(6) . 2_656 ?
F12 P2 F7 90.44(10) . . ?
F8 P2 F7 87.5(4) . . ?
F8 P2 F7 91.9(4) 2_656 . ?
F11 P2 F7 89.56(10) . . ?
F10 P2 F7 88.3(4) 2_656 . ?
F10 P2 F7 91.7(4) . . ?
F9 P2 F7 91.8(6) 2_656 . ?
F9 P2 F7 88.9(5) . . ?
F7 P2 F7 179.1(2) 2_656 . ?
F4 F2 F5 132.5(10) . . ?
F4 F2 P1 67.2(6) . . ?
F5 F2 P1 65.9(7) . . ?
F6 F3 F4 132.0(10) . . ?
F6 F3 P1 66.1(7) . . ?
F4 F3 P1 66.3(6) . . ?
F2 F4 F3 135.0(10) . . ?
F2 F4 P1 68.2(6) . . ?
F3 F4 P1 67.9(6) . . ?
F2 F5 F2 136.9(13) 2 . ?
F2 F5 P1 68.5(7) 2 . ?
F2 F5 P1 68.5(7) . . ?
F3 F6 F3 139.0(14) . 2 ?
F3 F6 P1 69.5(7) . . ?
F3 F6 P1 69.5(7) 2 . ?
F10 F8 F11 139.9(12) . . ?
F10 F8 P2 71.6(8) . . ?
F11 F8 P2 69.0(7) . . ?
F12 F9 F10 129.5(12) . . ?
F12 F9 P2 65.1(8) . . ?
F10 F9 P2 64.6(6) . . ?
F8 F10 F9 131.3(11) . . ?
F8 F10 P2 66.7(7) . . ?
F9 F10 P2 65.3(6) . . ?
F8 F11 F8 129.9(15) 2_656 . ?
F8 F11 P2 65.0(7) 2_656 . ?
F8 F11 P2 65.0(7) . . ?
F9 F12 F9 144.9(19) . 2_656 ?
F9 F12 P2 72.5(9) . . ?
F9 F12 P2 72.5(9) 2_656 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.079(3) . ?
Ag1 C6 2.089(3) . ?
N1 C1 1.346(4) . ?
N1 C2 1.380(4) . ?
N1 C4 1.481(5) . ?
N2 C1 1.350(4) . ?
N2 C3 1.389(4) . ?
N2 N3 1.401(4) . ?
N3 C5 1.259(4) . ?
N4 C6 1.339(4) . ?
N4 C7 1.383(4) . ?
N4 C9 1.481(5) . ?
N5 C6 1.340(4) . ?
N5 C8 1.394(4) . ?
N5 N6 1.394(4) . ?
N6 C10 1.258(4) . ?
C2 C3 1.325(6) . ?
C4 C41 1.460(6) . ?
C5 C51 1.471(5) . ?
C7 C8 1.313(5) . ?
C9 C91 1.400(7) . ?
C10 C101 1.461(5) . ?
C51 C56 1.378(5) . ?
C51 C52 1.386(5) . ?
C52 C53 1.374(6) . ?
C53 C54 1.367(7) . ?
C54 C55 1.364(7) . ?
C55 C56 1.378(6) . ?
C101 C102 1.366(5) . ?
C101 C106 1.384(5) . ?
C102 C103 1.412(7) . ?
C103 C104 1.361(8) . ?
C104 C105 1.347(7) . ?
C105 C106 1.365(6) . ?
P1 F6 1.528(11) . ?
P1 F5 1.529(11) . ?
P1 F4 1.547(9) . ?
P1 F2 1.559(6) . ?
P1 F3 1.565(6) . ?
P1 F1 1.5934(18) . ?
P2 F12 1.486(9) . ?
P2 F8 1.502(9) . ?
P2 F11 1.547(9) . ?
P2 F10 1.552(7) . ?
P2 F9 1.562(11) . ?
P2 F7 1.581(2) . ?
F2 F4 1.177(13) . ?
F2 F5 1.199(10) . ?
F3 F6 1.169(9) . ?
F3 F4 1.212(13) . ?
F8 F10 1.089(16) . ?
F8 F11 1.194(18) . ?
F9 F12 1.104(18) . ?
F9 F10 1.319(16) . ?
