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The structure of the title compound, poly[diacetonitriledi-μ-cyano-lithium(I)silver(I)], [AgLi(CN)2(CH3CN)2]n, shows infinite chains of the anionic silver dicyanide unit connected by an Li atom, which is itself coordinated by two further acetonitrile groups.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806037548/bt2179sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806037548/bt2179Isup2.hkl
Contains datablock I

CCDC reference: 613559

Key indicators

  • Single-crystal X-ray study
  • T = 200 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.031
  • wR factor = 0.079
  • Data-to-parameter ratio = 20.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Li PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1 LI -N1 -C1 -AG -11.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 2 C2 -AG -C1 -N1 20.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 3 LI -N2 -C2 -AG 68.00 5.00 4.666 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 4 C1 -AG -C2 -N2 -6.00 5.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 5 LI -N3 -C3 -C4 6.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 6 LI -N4 -C5 -C6 4.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 7 C1 -N1 -LI -N2 59.20 1.80 1.555 1.555 1.555 4.465 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 8 C1 -N1 -LI -N4 -171.00 1.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 9 C1 -N1 -LI -N3 -59.70 1.70 1.555 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 9 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: COLLECT (Nonius, 2000); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: SCALEPACK and DENZO (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1996); software used to prepare material for publication: SHELXL97.

poly[diacetonitriledi-µ-cyano-lithium(I)silver(I)] top
Crystal data top
[AgLi(CN)2(C2H3N)2]F(000) = 480
Mr = 248.95Dx = 1.636 (1) Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 11554 reflections
a = 7.7799 (2) Åθ = 3.1–27.5°
b = 17.6741 (4) ŵ = 1.95 mm1
c = 7.3680 (2) ÅT = 200 K
β = 94.0056 (11)°Block, colourless
V = 1010.65 (4) Å30.19 × 0.14 × 0.07 mm
Z = 4
Data collection top
Nonius KappaCCD
diffractometer
2264 independent reflections
Radiation source: rotating anode1806 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.048
Detector resolution: 9 pixels mm-1θmax = 27.3°, θmin = 3.5°
phi scansh = 98
Absorption correction: numerical
Crystal faces optimized with XSHAPE (Stoe & Cie, 1997) Absorption correction with XRED (Stoe & Cie, 1997)
k = 2222
Tmin = 0.618, Tmax = 0.708l = 99
16742 measured reflections
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)] = 0.031Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.079H-atom parameters constrained
S = 1.08 w = 1/[σ2(Fo2) + (0.0388P)2 + 0.2798P]
where P = (Fo2 + 2Fc2)/3
2264 reflections(Δ/σ)max < 0.001
111 parametersΔρmax = 0.49 e Å3
0 restraintsΔρmin = 0.68 e Å3
Special details top

Refinement. H with HFIX, riding with U(H)=1.5*U(C) for CH3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ag0.45938 (3)0.22067 (12)0.46417 (3)0.05393 (12)
N10.1200 (3)0.12654 (14)0.3422 (3)0.0508 (6)
N20.7307 (3)0.34143 (14)0.6330 (3)0.0518 (6)
N30.2623 (3)0.07020 (14)0.5150 (3)0.0514 (6)
N40.1118 (3)0.02149 (16)0.1919 (3)0.0513 (6)
C10.2463 (4)0.15648 (16)0.3834 (4)0.0479 (7)
C20.6378 (4)0.29699 (17)0.5707 (4)0.0488 (7)
C30.3285 (3)0.04824 (16)0.6361 (4)0.0424 (6)
C40.4128 (4)0.0199 (2)0.7925 (4)0.0571 (8)
H4A0.42120.03540.78540.086*
H4B0.52860.04170.79290.086*
H4C0.34540.03430.90450.086*
C50.0847 (3)0.08393 (18)0.1818 (4)0.0446 (6)
C60.0504 (5)0.16470 (18)0.1712 (5)0.0651 (9)
H6A0.05610.17660.24450.098*
H6B0.03780.17890.04430.098*
H6C0.14640.19290.21780.098*
Li0.1192 (5)0.0881 (2)0.2881 (5)0.0313 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ag0.03930 (16)0.04510 (16)0.0762 (2)0.00935 (8)0.00450 (12)0.00458 (10)
N10.0408 (13)0.0429 (13)0.0676 (16)0.0055 (11)0.0030 (12)0.0028 (12)
N20.0462 (13)0.0553 (14)0.0535 (14)0.0077 (12)0.0013 (11)0.0089 (12)
N30.0468 (14)0.0550 (15)0.0519 (14)0.0018 (11)0.0010 (12)0.0059 (12)
N40.0450 (13)0.0491 (14)0.0588 (14)0.0025 (11)0.0031 (11)0.0004 (12)
C10.0398 (15)0.0384 (14)0.0649 (18)0.0003 (12)0.0002 (13)0.0001 (13)
C20.0448 (16)0.0513 (16)0.0507 (16)0.0060 (14)0.0059 (13)0.0055 (14)
C30.0343 (13)0.0475 (15)0.0443 (15)0.0023 (12)0.0048 (12)0.0024 (13)
C40.0538 (17)0.068 (2)0.0500 (16)0.0080 (15)0.0066 (14)0.0039 (15)
C50.0367 (14)0.0512 (18)0.0458 (15)0.0080 (12)0.0028 (12)0.0035 (13)
C60.073 (2)0.0458 (18)0.078 (2)0.0064 (16)0.0185 (18)0.0135 (16)
Li0.0239 (18)0.0317 (19)0.0377 (19)0.0017 (15)0.0029 (15)0.0071 (16)
Geometric parameters (Å, º) top
Ag—C22.052 (3)C3—C41.454 (4)
Ag—C12.062 (3)C4—H4A0.9800
N1—C11.138 (4)C4—H4B0.9800
N1—Li1.995 (4)C4—H4C0.9800
N2—C21.142 (4)C5—C61.455 (4)
N2—Lii2.009 (4)C6—H6A0.9800
N3—C31.130 (3)C6—H6B0.9800
N3—Li2.096 (5)C6—H6C0.9800
N4—C51.127 (4)Li—N2ii2.009 (4)
N4—Li2.064 (5)
C2—Ag—C1168.78 (11)N4—C5—C6179.3 (3)
C1—N1—Li170.9 (3)C5—C6—H6A109.5
C2—N2—Lii169.1 (3)C5—C6—H6B109.5
C3—N3—Li168.1 (3)H6A—C6—H6B109.5
C5—N4—Li162.0 (3)C5—C6—H6C109.5
N1—C1—Ag173.9 (3)H6A—C6—H6C109.5
N2—C2—Ag176.7 (3)H6B—C6—H6C109.5
N3—C3—C4179.7 (3)N1—Li—N2ii113.5 (2)
C3—C4—H4A109.5N1—Li—N4109.9 (2)
C3—C4—H4B109.5N2ii—Li—N4114.6 (2)
H4A—C4—H4B109.5N1—Li—N3115.6 (2)
C3—C4—H4C109.5N2ii—Li—N3103.10 (19)
H4A—C4—H4C109.5N4—Li—N399.31 (18)
H4B—C4—H4C109.5
Li—N1—C1—Ag11 (4)C1—N1—Li—N359.7 (17)
C2—Ag—C1—N120 (3)C5—N4—Li—N158.3 (9)
Lii—N2—C2—Ag68 (5)C5—N4—Li—N2ii172.4 (8)
C1—Ag—C2—N26 (5)C5—N4—Li—N363.3 (9)
Li—N3—C3—C461 (59)C3—N3—Li—N192.0 (12)
Li—N4—C5—C643 (26)C3—N3—Li—N2ii143.5 (11)
C1—N1—Li—N2ii59.2 (18)C3—N3—Li—N425.4 (12)
C1—N1—Li—N4171.0 (16)
Symmetry codes: (i) x+1, y+1/2, z+1/2; (ii) x1, y+1/2, z1/2.
 

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