Download citation
Download citation
link to html
In the twofold-symmetric dinuclear title compound, [Ag2(C14H11N3S)2(CH3CN)2](CF3SO3)2, each AgI atom is coordinated by one N atom and one S atom from one 8-(pyrimidin-2-ylsulfanylmeth­yl)quinoline ligand, one N atom from a second 8-(pyrimidin-2-ylsulfanylmeth­yl)quinoline ligand, and one N atom of CH3CN, in a distorted trigonal pyramidal geometry. The cis bond angles around the AgI atom range from 90.8 (2) to 143.48 (11)°.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806048525/bi2101sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806048525/bi2101Isup2.hkl
Contains datablock I

CCDC reference: 629447

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.007 Å
  • Disorder in solvent or counterion
  • R factor = 0.038
  • wR factor = 0.101
  • Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N4 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C16 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for F3 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O2 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for S2 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C17 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 20.00 Perc. PLAT432_ALERT_2_C Short Inter X...Y Contact C15 .. F2' .. 2.92 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C16 .. F2' .. 2.95 Ang.
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

Bis[µ-8-(pyrimidin-2-ylsulfanylmethyl)quinoline- κ2N,S]bis[(acetonitrile)silver(I)] bis(trifluoromethanesulfonate) top
Crystal data top
[Ag2(C14H11N3S)2(C2H3N)2](CF3O3S)2Dx = 1.814 Mg m3
Mr = 1102.62Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I41/aCell parameters from 927 reflections
Hall symbol: -I 4adθ = 3.6–23.5°
a = 21.579 (3) ŵ = 1.26 mm1
c = 17.342 (5) ÅT = 293 K
V = 8075 (3) Å3Block, colourless
Z = 80.30 × 0.28 × 0.26 mm
F(000) = 4384
Data collection top
Bruker SMART 1000 CCD
diffractometer
4145 independent reflections
Radiation source: fine-focus sealed tube2830 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.043
φ and ω scansθmax = 26.5°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 2626
Tmin = 0.690, Tmax = 0.720k = 2717
22965 measured reflectionsl = 2120
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.038Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.101H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.0452P)2 + 13.311P]
where P = (Fo2 + 2Fc2)/3
4145 reflections(Δ/σ)max = 0.001
290 parametersΔρmax = 0.51 e Å3
0 restraintsΔρmin = 0.43 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ag10.453595 (15)0.315904 (15)0.01290 (2)0.05790 (13)
S10.55892 (4)0.33531 (4)0.04712 (6)0.0422 (2)
S20.19456 (6)0.38223 (8)0.12860 (8)0.0832 (4)
N10.42042 (16)0.41724 (14)0.0216 (2)0.0543 (9)
N20.61115 (14)0.25861 (14)0.05157 (19)0.0467 (8)
N30.63624 (16)0.36478 (16)0.0671 (2)0.0622 (10)
N40.4883 (2)0.3334 (2)0.1450 (3)0.0849 (13)
O10.1710 (2)0.4133 (2)0.1908 (2)0.1144 (15)
O20.2532 (2)0.3794 (4)0.1037 (3)0.162 (3)
O30.1772 (3)0.3147 (2)0.1363 (3)0.124 (3)0.773 (8)
O3'0.2254 (10)0.4538 (10)0.1072 (12)0.123 (9)0.227 (8)
C10.3604 (2)0.4234 (2)0.0087 (3)0.0741 (15)
H1A0.34420.40570.03580.089*
C20.3196 (2)0.4547 (2)0.0575 (4)0.0827 (17)
H2A0.27780.45800.04530.099*
C30.3422 (2)0.4799 (2)0.1229 (4)0.0744 (15)
H3A0.31560.49900.15760.089*
C40.40599 (19)0.47729 (16)0.1385 (3)0.0536 (10)
C50.4326 (2)0.50494 (19)0.2045 (3)0.0668 (13)
H5A0.40740.52440.24060.080*
C60.4943 (2)0.5031 (2)0.2152 (3)0.0710 (13)
H6A0.51140.52110.25900.085*
C70.5328 (2)0.47467 (19)0.1615 (3)0.0601 (11)
H7A0.57540.47520.16940.072*
C80.50961 (17)0.44573 (16)0.0969 (2)0.0456 (9)
C90.44434 (17)0.44588 (15)0.0856 (2)0.0440 (9)
C100.55304 (18)0.41962 (17)0.0379 (3)0.0521 (10)
H10A0.53830.43000.01330.063*
H10B0.59370.43800.04440.063*
C110.60751 (16)0.31824 (17)0.0331 (2)0.0451 (9)
C120.6715 (2)0.3497 (2)0.1273 (3)0.0786 (16)
H12A0.69120.38120.15440.094*
C130.6798 (2)0.2901 (3)0.1509 (3)0.0819 (16)
H13A0.70540.28050.19230.098*
C140.6492 (2)0.2453 (2)0.1114 (3)0.0647 (12)
H14A0.65450.20410.12600.078*
C150.5369 (3)0.3324 (3)0.2800 (3)0.106 (2)
H15B0.57810.34900.27770.159*
H15A0.53850.29060.29920.159*
H15C0.51210.35730.31390.159*
C160.5096 (2)0.3326 (2)0.2030 (3)0.0733 (13)
C170.1464 (3)0.4006 (3)0.0484 (3)0.0880 (17)
F10.16294 (19)0.37622 (18)0.01694 (19)0.1141 (12)
F20.1589 (4)0.4617 (2)0.0321 (3)0.160 (3)0.773 (8)
F2'0.1035 (10)0.3447 (11)0.0596 (9)0.135 (11)0.227 (8)
F30.0917 (3)0.4066 (5)0.0604 (3)0.205 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ag10.0533 (2)0.0504 (2)0.0700 (2)0.00816 (14)0.00485 (16)0.00882 (16)
S10.0378 (5)0.0396 (5)0.0493 (5)0.0007 (4)0.0024 (4)0.0068 (4)
S20.0668 (8)0.1239 (13)0.0589 (8)0.0193 (8)0.0178 (6)0.0082 (8)
N10.053 (2)0.0384 (17)0.072 (2)0.0020 (15)0.0126 (18)0.0022 (16)
N20.0391 (17)0.0451 (18)0.056 (2)0.0021 (14)0.0098 (15)0.0047 (15)
N30.053 (2)0.049 (2)0.085 (3)0.0021 (16)0.0245 (19)0.0172 (18)
N40.091 (3)0.104 (4)0.059 (3)0.001 (3)0.008 (2)0.019 (2)
O10.108 (3)0.164 (4)0.071 (3)0.025 (3)0.015 (2)0.041 (3)
O20.088 (3)0.292 (8)0.106 (4)0.053 (4)0.029 (3)0.006 (4)
O30.202 (7)0.074 (4)0.097 (4)0.034 (4)0.026 (4)0.022 (3)
O3'0.137 (18)0.117 (16)0.115 (16)0.084 (14)0.014 (13)0.012 (12)
C10.064 (3)0.051 (3)0.107 (4)0.003 (2)0.035 (3)0.007 (3)
C20.039 (2)0.054 (3)0.155 (6)0.009 (2)0.012 (3)0.002 (3)
C30.050 (3)0.041 (2)0.132 (5)0.005 (2)0.014 (3)0.007 (3)
C40.052 (2)0.0287 (19)0.081 (3)0.0012 (17)0.006 (2)0.0027 (19)
C50.082 (3)0.042 (2)0.076 (3)0.003 (2)0.011 (3)0.013 (2)
C60.081 (3)0.055 (3)0.077 (4)0.003 (2)0.012 (3)0.020 (2)
C70.055 (3)0.047 (2)0.079 (3)0.0041 (19)0.012 (2)0.008 (2)
C80.042 (2)0.0328 (19)0.062 (3)0.0027 (15)0.0021 (18)0.0017 (17)
C90.048 (2)0.0248 (17)0.060 (2)0.0053 (15)0.0004 (18)0.0054 (16)
C100.047 (2)0.0347 (19)0.075 (3)0.0050 (16)0.008 (2)0.0039 (19)
C110.0321 (18)0.045 (2)0.058 (3)0.0019 (16)0.0009 (17)0.0082 (18)
C120.070 (3)0.067 (3)0.099 (4)0.003 (2)0.041 (3)0.028 (3)
C130.077 (3)0.081 (4)0.087 (4)0.009 (3)0.047 (3)0.014 (3)
C140.057 (3)0.060 (3)0.077 (3)0.009 (2)0.019 (2)0.002 (2)
C150.116 (5)0.117 (5)0.085 (4)0.022 (4)0.040 (4)0.007 (4)
C160.075 (3)0.073 (3)0.071 (4)0.008 (3)0.002 (3)0.008 (3)
C170.093 (4)0.094 (4)0.077 (4)0.038 (3)0.011 (3)0.013 (3)
F10.155 (3)0.116 (3)0.071 (2)0.017 (2)0.001 (2)0.018 (2)
F20.309 (10)0.067 (3)0.105 (4)0.057 (4)0.032 (5)0.017 (3)
F2'0.145 (17)0.181 (19)0.080 (11)0.137 (16)0.041 (10)0.066 (12)
F30.096 (4)0.373 (11)0.146 (5)0.072 (6)0.016 (3)0.006 (6)
Geometric parameters (Å, º) top
Ag1—S12.5347 (10)C4—C91.409 (5)
Ag1—N12.377 (3)C4—C51.413 (6)
Ag1—N2i2.233 (3)C5—C61.345 (7)
Ag1—N42.440 (5)C5—H5A0.930
S1—C111.780 (4)C6—C71.392 (7)
S1—C101.831 (4)C6—H6A0.930
S2—O21.338 (5)C7—C81.376 (6)
S2—O11.369 (4)C7—H7A0.930
S2—O31.511 (6)C8—C91.422 (5)
S2—O3'1.723 (17)C8—C101.498 (6)
S2—C171.780 (6)C10—H10A0.970
N1—C11.322 (6)C10—H10B0.970
N1—C91.372 (5)C12—C131.360 (7)
N2—C111.329 (5)C12—H12A0.930
N2—C141.354 (5)C13—C141.356 (6)
N2—Ag1i2.233 (3)C13—H13A0.930
N3—C111.319 (5)C14—H14A0.930
N3—C121.332 (6)C15—C161.461 (8)
N4—C161.105 (6)C15—H15B0.960
O2—O3'1.72 (2)C15—H15A0.960
C1—C21.394 (7)C15—H15C0.960
C1—H1A0.930C17—F31.206 (7)
C2—C31.349 (7)C17—F11.299 (6)
C2—H2A0.930C17—F21.376 (8)
C3—C41.403 (6)C17—F2'1.533 (15)
C3—H3A0.930F2'—F31.36 (2)
N2i—Ag1—N1123.33 (11)C8—C7—C6121.9 (4)
N2i—Ag1—N491.22 (14)C8—C7—H7A119.1
N1—Ag1—N4100.75 (15)C6—C7—H7A119.1
N2i—Ag1—S1143.44 (8)C7—C8—C9118.1 (4)
N1—Ag1—S190.85 (8)C7—C8—C10119.9 (4)
N4—Ag1—S194.86 (12)C9—C8—C10121.8 (4)
C11—S1—C10100.26 (18)N1—C9—C4121.5 (4)
C11—S1—Ag199.97 (13)N1—C9—C8118.9 (3)
C10—S1—Ag193.79 (14)C4—C9—C8119.6 (4)
O2—S2—O1128.9 (4)C8—C10—S1110.9 (3)
O2—S2—O3102.7 (4)C8—C10—H10A109.5
O1—S2—O3108.1 (3)S1—C10—H10A109.5
O2—S2—O3'66.8 (8)C8—C10—H10B109.5
O1—S2—O3'82.7 (8)S1—C10—H10B109.5
O3—S2—O3'168.6 (9)H10A—C10—H10B108.0
O2—S2—C17108.0 (3)N3—C11—N2127.0 (4)
O1—S2—C17106.8 (3)N3—C11—S1117.9 (3)
O3—S2—C1798.0 (3)N2—C11—S1115.1 (3)
O3'—S2—C1781.9 (7)N3—C12—C13122.8 (4)
C1—N1—C9117.4 (4)N3—C12—H12A118.6
C1—N1—Ag1110.2 (3)C13—C12—H12A118.6
C9—N1—Ag1120.3 (2)C14—C13—C12117.3 (4)
C11—N2—C14115.3 (3)C14—C13—H13A121.4
C11—N2—Ag1i126.0 (2)C12—C13—H13A121.4
C14—N2—Ag1i117.2 (3)N2—C14—C13122.0 (4)
C11—N3—C12115.6 (4)N2—C14—H14A119.0
C16—N4—Ag1168.3 (5)C13—C14—H14A119.0
S2—O2—O3'67.4 (6)C16—C15—H15B109.5
O2—O3'—S245.8 (6)C16—C15—H15A109.5
N1—C1—C2124.4 (5)H15B—C15—H15A109.5
N1—C1—H1A117.8C16—C15—H15C109.5
C2—C1—H1A117.8H15B—C15—H15C109.5
C3—C2—C1118.5 (4)H15A—C15—H15C109.5
C3—C2—H2A120.8N4—C16—C15179.0 (7)
C1—C2—H2A120.8F3—C17—F1117.6 (7)
C2—C3—C4120.1 (5)F3—C17—F297.1 (7)
C2—C3—H3A120.0F1—C17—F298.9 (5)
C4—C3—H3A120.0F3—C17—F2'58.1 (10)
C3—C4—C9118.0 (4)F1—C17—F2'87.6 (7)
C3—C4—C5122.5 (4)F2—C17—F2'154.0 (13)
C9—C4—C5119.5 (4)F3—C17—S2117.4 (5)
C6—C5—C4120.1 (4)F1—C17—S2115.5 (4)
C6—C5—H5A119.9F2—C17—S2105.0 (5)
C4—C5—H5A119.9F2'—C17—S294.5 (10)
C5—C6—C7120.8 (4)F3—F2'—C1748.8 (6)
C5—C6—H6A119.6C17—F3—F2'73.1 (8)
C7—C6—H6A119.6
Symmetry code: (i) x+1, y+1/2, z.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds